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/ID_20-ca4a34a5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_20-ca4a34a5/inputs/seq.fa: 2 curr_seq: _CUCACUCUUUCACCUAGACUG_ curr_seq: _CAGUCUAGGUGAAAGAGUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCACUCUUUCACCUAGACUG chainId: B, chainSeq: CAGUCUAGGUGAAAGAGUGAG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_20-ca4a34a5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_20-ca4a34a5/inputs/seq.fa: 2 curr_seq: _CUCACUCUUUCACCUAGACUG_ curr_seq: _CAGUCUAGGUGAAAGAGUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCACUCUUUCACCUAGACUG chainId: B, chainSeq: CAGUCUAGGUGAAAGAGUGAG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_20-ca4a34a5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_20-ca4a34a5/inputs/seq.fa: 2 curr_seq: _CUCACUCUUUCACCUAGACUG_ curr_seq: _CAGUCUAGGUGAAAGAGUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCACUCUUUCACCUAGACUG chainId: B, chainSeq: CAGUCUAGGUGAAAGAGUGAG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_20-ca4a34a5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_20-ca4a34a5/inputs/seq.fa: 2 curr_seq: _CUCACUCUUUCACCUAGACUG_ curr_seq: _CAGUCUAGGUGAAAGAGUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCACUCUUUCACCUAGACUG chainId: B, chainSeq: CAGUCUAGGUGAAAGAGUGAG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_20-ca4a34a5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_20-ca4a34a5/inputs/seq.fa: 2 curr_seq: _CUCACUCUUUCACCUAGACUG_ curr_seq: _CAGUCUAGGUGAAAGAGUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCACUCUUUCACCUAGACUG chainId: B, chainSeq: CAGUCUAGGUGAAAGAGUGAG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_20-ca4a34a5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_20-ca4a34a5/inputs/seq.fa: 2 curr_seq: _CUCACUCUUUCACCUAGACUG_ curr_seq: _CAGUCUAGGUGAAAGAGUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCACUCUUUCACCUAGACUG chainId: B, chainSeq: CAGUCUAGGUGAAAGAGUGAG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_20-ca4a34a5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_20-ca4a34a5/inputs/seq.fa: 2 curr_seq: _CUCACUCUUUCACCUAGACUG_ curr_seq: _CAGUCUAGGUGAAAGAGUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCACUCUUUCACCUAGACUG chainId: B, chainSeq: CAGUCUAGGUGAAAGAGUGAG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_20-ca4a34a5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_20-ca4a34a5/inputs/seq.fa: 2 curr_seq: _CUCACUCUUUCACCUAGACUG_ curr_seq: _CAGUCUAGGUGAAAGAGUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCACUCUUUCACCUAGACUG chainId: B, chainSeq: CAGUCUAGGUGAAAGAGUGAG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_20-ca4a34a5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_20-ca4a34a5/inputs/seq.fa: 2 curr_seq: _CUCACUCUUUCACCUAGACUG_ curr_seq: _CAGUCUAGGUGAAAGAGUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCACUCUUUCACCUAGACUG chainId: B, chainSeq: CAGUCUAGGUGAAAGAGUGAG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_20-ca4a34a5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_20-ca4a34a5/inputs/seq.fa: 2 curr_seq: _CUCACUCUUUCACCUAGACUG_ curr_seq: _CAGUCUAGGUGAAAGAGUGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCACUCUUUCACCUAGACUG chainId: B, chainSeq: CAGUCUAGGUGAAAGAGUGAG 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 654.061676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.061676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.567214 (E_RNA) where: Base-Base interactions energy: 1.494 where: short stacking energy: 1.494 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 751.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 654.061676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.061676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.567214 (E_RNA) where: Base-Base interactions energy: 1.494 where: short stacking energy: 1.494 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 751.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 654.061676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.061676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.567214 (E_RNA) where: Base-Base interactions energy: 1.494 where: short stacking energy: 1.494 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 751.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 654.061676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.061676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.567214 (E_RNA) where: Base-Base interactions energy: 1.494 where: short stacking energy: 1.494 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 751.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 654.061676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.061676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.567214 (E_RNA) where: Base-Base interactions energy: 1.494 where: short stacking energy: 1.494 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 751.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 654.061676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.061676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.567214 (E_RNA) where: Base-Base interactions energy: 1.494 where: short stacking energy: 1.494 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 751.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 654.061676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.061676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.567214 (E_RNA) where: Base-Base interactions energy: 1.494 where: short stacking energy: 1.494 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 751.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 654.061676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.061676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.567214 (E_RNA) where: Base-Base interactions energy: 1.494 where: short stacking energy: 1.494 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 751.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 654.061676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.061676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.567214 (E_RNA) where: Base-Base interactions energy: 1.494 where: short stacking energy: 1.494 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 751.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 654.061676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 654.061676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.567214 (E_RNA) where: Base-Base interactions energy: 1.494 where: short stacking energy: 1.494 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 751.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -403.743399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.743399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.326685 (E_RNA) where: Base-Base interactions energy: -287.890 where: short stacking energy: -90.561 Base-Backbone interact. energy: -0.145 local terms energy: -122.687673 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -393.702856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.702856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.353440 (E_RNA) where: Base-Base interactions energy: -285.903 where: short stacking energy: -98.335 Base-Backbone interact. energy: -0.299 local terms energy: -115.150752 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 7.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -357.182414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.182414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.261181 (E_RNA) where: Base-Base interactions energy: -258.164 where: short stacking energy: -72.662 Base-Backbone interact. energy: -0.253 local terms energy: -105.527951 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -378.137339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.137339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.621030 (E_RNA) where: Base-Base interactions energy: -273.422 where: short stacking energy: -94.220 Base-Backbone interact. energy: 0.314 local terms energy: -112.513444 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 7.484 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -368.084666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.084666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.185967 (E_RNA) where: Base-Base interactions energy: -274.987 where: short stacking energy: -89.032 Base-Backbone interact. energy: 0.791 local terms energy: -100.990199 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -325.558576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.558576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.714062 (E_RNA) where: Base-Base interactions energy: -225.896 where: short stacking energy: -84.809 Base-Backbone interact. energy: -0.354 local terms energy: -114.464672 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 15.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -296.918334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.918334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.030392 (E_RNA) where: Base-Base interactions energy: -215.351 where: short stacking energy: -88.635 Base-Backbone interact. energy: -0.870 local terms energy: -102.405118 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 20.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -294.229191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.229191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.762610 (E_RNA) where: Base-Base interactions energy: -225.507 where: short stacking energy: -78.365 Base-Backbone interact. energy: 2.929 local terms energy: -93.365971 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 17.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -253.918654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.918654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.441037 (E_RNA) where: Base-Base interactions energy: -194.768 where: short stacking energy: -77.988 Base-Backbone interact. energy: 4.085 local terms energy: -83.055563 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 18.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -429.424438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.424438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.689349 (E_RNA) where: Base-Base interactions energy: -319.697 where: short stacking energy: -112.028 Base-Backbone interact. energy: -0.132 local terms energy: -112.975548 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -424.539679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.539679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.010691 (E_RNA) where: Base-Base interactions energy: -309.801 where: short stacking energy: -102.779 Base-Backbone interact. energy: -0.235 local terms energy: -123.196716 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -429.631814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.631814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.307379 (E_RNA) where: Base-Base interactions energy: -320.278 where: short stacking energy: -100.313 Base-Backbone interact. energy: -0.118 local terms energy: -115.911330 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 6.676 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -439.695503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.695503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.428671 (E_RNA) where: Base-Base interactions energy: -316.602 where: short stacking energy: -112.561 Base-Backbone interact. energy: 0.064 local terms energy: -132.891173 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 9.733 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -380.556030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.556030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.097236 (E_RNA) where: Base-Base interactions energy: -275.891 where: short stacking energy: -95.505 Base-Backbone interact. energy: 0.021 local terms energy: -113.227210 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 8.541 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -384.888347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.888347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.128017 (E_RNA) where: Base-Base interactions energy: -283.593 where: short stacking energy: -101.376 Base-Backbone interact. energy: -0.121 local terms energy: -106.413795 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 5.240 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -408.938402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.938402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.224519 (E_RNA) where: Base-Base interactions energy: -294.475 where: short stacking energy: -127.245 Base-Backbone interact. energy: -0.070 local terms energy: -126.679295 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 12.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -411.650578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.650578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.443185 (E_RNA) where: Base-Base interactions energy: -297.862 where: short stacking energy: -106.988 Base-Backbone interact. energy: -0.036 local terms energy: -119.134232 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -282.320207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.320207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.504776 (E_RNA) where: Base-Base interactions energy: -204.624 where: short stacking energy: -73.537 Base-Backbone interact. energy: -0.447 local terms energy: -94.434250 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -1.898 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 17.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -293.373507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.373507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.015680 (E_RNA) where: Base-Base interactions energy: -204.378 where: short stacking energy: -78.046 Base-Backbone interact. energy: -0.315 local terms energy: -103.322652 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 14.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -443.686871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.686871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.935384 (E_RNA) where: Base-Base interactions energy: -322.854 where: short stacking energy: -118.855 Base-Backbone interact. energy: -0.580 local terms energy: -126.501752 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.060821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.060821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.640327 (E_RNA) where: Base-Base interactions energy: -339.257 where: short stacking energy: -117.270 Base-Backbone interact. energy: -0.354 local terms energy: -124.030015 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -433.586837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.586837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.261995 (E_RNA) where: Base-Base interactions energy: -321.383 where: short stacking energy: -118.004 Base-Backbone interact. energy: 1.298 local terms energy: -122.892877 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -438.438681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.438681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.888483 (E_RNA) where: Base-Base interactions energy: -316.033 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.776 local terms energy: -128.079636 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 6.450 (S_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: 4 Temperature: 1.050000 Total energy: -448.868940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.868940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.258228 (E_RNA) where: Base-Base interactions energy: -311.553 where: short stacking energy: -105.045 Base-Backbone interact. energy: -0.100 local terms energy: -141.509386 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -28.889 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -435.455304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.455304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.105944 (E_RNA) where: Base-Base interactions energy: -323.567 where: short stacking energy: -123.613 Base-Backbone interact. energy: -0.017 local terms energy: -118.521376 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -430.969449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.969449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.871760 (E_RNA) where: Base-Base interactions energy: -309.571 where: short stacking energy: -106.808 Base-Backbone interact. energy: -0.233 local terms energy: -128.067928 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 6.902 (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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -428.987417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.987417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.999150 (E_RNA) where: Base-Base interactions energy: -318.166 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.037 local terms energy: -120.880901 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -290.840698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.840698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.057755 (E_RNA) where: Base-Base interactions energy: -196.005 where: short stacking energy: -76.507 Base-Backbone interact. energy: -1.016 local terms energy: -112.036625 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 18.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -451.851775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.851775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.721793 (E_RNA) where: Base-Base interactions energy: -335.215 where: short stacking energy: -124.466 Base-Backbone interact. energy: -0.128 local terms energy: -122.378929 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -272.319330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.319330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.949746 (E_RNA) where: Base-Base interactions energy: -205.846 where: short stacking energy: -73.403 Base-Backbone interact. energy: 0.967 local terms energy: -86.070426 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -1.548 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 18.630 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -460.043391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.043391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.274335 (E_RNA) where: Base-Base interactions energy: -335.795 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.092 local terms energy: -129.676718 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -442.220529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.220529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.232062 (E_RNA) where: Base-Base interactions energy: -326.976 where: short stacking energy: -95.980 Base-Backbone interact. energy: -0.018 local terms energy: -118.238121 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -26.068 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -427.567560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.567560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.630693 (E_RNA) where: Base-Base interactions energy: -298.032 where: short stacking energy: -113.083 Base-Backbone interact. energy: -0.413 local terms energy: -137.185419 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 8.063 (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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -426.335680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.335680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.305621 (E_RNA) where: Base-Base interactions energy: -318.063 where: short stacking energy: -121.507 Base-Backbone interact. energy: -0.295 local terms energy: -119.947154 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 11.970 (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: 5 Temperature: 1.100000 Total energy: -452.914999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.914999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.964423 (E_RNA) where: Base-Base interactions energy: -334.516 where: short stacking energy: -117.589 Base-Backbone interact. energy: -0.023 local terms energy: -123.687835 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -425.861939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.861939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.446897 (E_RNA) where: Base-Base interactions energy: -311.928 where: short stacking energy: -108.968 Base-Backbone interact. energy: -0.285 local terms energy: -121.234108 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 7.585 (S_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: 5 Temperature: 1.200000 Total energy: -420.077613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.077613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.643766 (E_RNA) where: Base-Base interactions energy: -315.420 where: short stacking energy: -118.180 Base-Backbone interact. energy: -0.100 local terms energy: -114.162693 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -459.766688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.766688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.764206 (E_RNA) where: Base-Base interactions energy: -333.411 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.351 local terms energy: -132.002841 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -298.222558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.222558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.828984 (E_RNA) where: Base-Base interactions energy: -212.579 where: short stacking energy: -61.924 Base-Backbone interact. energy: -0.662 local terms energy: -97.587832 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -5.680 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 12.606 (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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -382.865945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.865945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.642669 (E_RNA) where: Base-Base interactions energy: -281.426 where: short stacking energy: -102.114 Base-Backbone interact. energy: -0.245 local terms energy: -112.971450 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 11.777 (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: 6 Temperature: 0.900000 Total energy: -474.055138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.055138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.168042 (E_RNA) where: Base-Base interactions energy: -350.134 where: short stacking energy: -122.844 Base-Backbone interact. energy: -0.387 local terms energy: -129.646234 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -442.437071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.437071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.610098 (E_RNA) where: Base-Base interactions energy: -325.398 where: short stacking energy: -104.533 Base-Backbone interact. energy: 1.556 local terms energy: -122.768317 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -441.681950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.681950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.449989 (E_RNA) where: Base-Base interactions energy: -311.923 where: short stacking energy: -126.064 Base-Backbone interact. energy: -1.126 local terms energy: -140.400220 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 11.768 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -419.602360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.602360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.757689 (E_RNA) where: Base-Base interactions energy: -299.724 where: short stacking energy: -110.025 Base-Backbone interact. energy: -0.300 local terms energy: -126.733454 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -26.082 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: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -473.677327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.677327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.415047 (E_RNA) where: Base-Base interactions energy: -336.420 where: short stacking energy: -135.173 Base-Backbone interact. energy: -0.619 local terms energy: -145.375650 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -447.721247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.721247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.904143 (E_RNA) where: Base-Base interactions energy: -325.603 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.673 local terms energy: -133.628485 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 12.183 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -454.663478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.663478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.962040 (E_RNA) where: Base-Base interactions energy: -337.036 where: short stacking energy: -119.722 Base-Backbone interact. energy: -0.453 local terms energy: -120.473483 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -442.608838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.608838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.857475 (E_RNA) where: Base-Base interactions energy: -326.773 where: short stacking energy: -121.370 Base-Backbone interact. energy: 0.134 local terms energy: -122.218139 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -450.528514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.528514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.258604 (E_RNA) where: Base-Base interactions energy: -341.269 where: short stacking energy: -120.714 Base-Backbone interact. energy: -0.423 local terms energy: -114.877885 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.311 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -415.088110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.088110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.624448 (E_RNA) where: Base-Base interactions energy: -307.487 where: short stacking energy: -111.126 Base-Backbone interact. energy: -0.389 local terms energy: -113.748844 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -460.854786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.854786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.579133 (E_RNA) where: Base-Base interactions energy: -328.795 where: short stacking energy: -124.035 Base-Backbone interact. energy: -0.164 local terms energy: -138.009700 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -441.875316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.875316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.572248 (E_RNA) where: Base-Base interactions energy: -331.538 where: short stacking energy: -127.126 Base-Backbone interact. energy: 1.462 local terms energy: -122.496008 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 10.697 (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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -450.242651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.242651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.269018 (E_RNA) where: Base-Base interactions energy: -338.986 where: short stacking energy: -114.616 Base-Backbone interact. energy: -0.155 local terms energy: -115.308316 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -476.800198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.800198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.934844 (E_RNA) where: Base-Base interactions energy: -349.708 where: short stacking energy: -130.246 Base-Backbone interact. energy: -0.045 local terms energy: -133.182589 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 6.135 (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: 7 Temperature: 1.100000 Total energy: -401.366663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.366663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.614051 (E_RNA) where: Base-Base interactions energy: -297.421 where: short stacking energy: -97.173 Base-Backbone interact. energy: -0.189 local terms energy: -111.004804 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -485.856089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.856089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.704810 (E_RNA) where: Base-Base interactions energy: -355.597 where: short stacking energy: -127.804 Base-Backbone interact. energy: -0.433 local terms energy: -134.674941 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 4.849 (S_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: -443.768528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.768528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.033322 (E_RNA) where: Base-Base interactions energy: -326.573 where: short stacking energy: -115.473 Base-Backbone interact. energy: 0.002 local terms energy: -127.461656 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -521.743935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.743935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.240772 (E_RNA) where: Base-Base interactions energy: -386.063 where: short stacking energy: -137.227 Base-Backbone interact. energy: -0.338 local terms energy: -137.778134 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -422.706610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.706610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.128659 (E_RNA) where: Base-Base interactions energy: -317.288 where: short stacking energy: -116.329 Base-Backbone interact. energy: -0.003 local terms energy: -112.268647 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -449.661673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.661673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.093679 (E_RNA) where: Base-Base interactions energy: -318.527 where: short stacking energy: -126.708 Base-Backbone interact. energy: -0.403 local terms energy: -140.163342 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -486.065949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.065949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.991794 (E_RNA) where: Base-Base interactions energy: -363.394 where: short stacking energy: -118.807 Base-Backbone interact. energy: -0.172 local terms energy: -128.425565 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 5.926 (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: 8 Temperature: 0.950000 Total energy: -445.584333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.584333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.856061 (E_RNA) where: Base-Base interactions energy: -319.679 where: short stacking energy: -114.822 Base-Backbone interact. energy: 1.072 local terms energy: -138.249113 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 11.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -489.587794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.587794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.373037 (E_RNA) where: Base-Base interactions energy: -353.511 where: short stacking energy: -133.409 Base-Backbone interact. energy: -0.018 local terms energy: -140.844157 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -464.305815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.305815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.186302 (E_RNA) where: Base-Base interactions energy: -336.502 where: short stacking energy: -117.856 Base-Backbone interact. energy: -1.294 local terms energy: -132.506707 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -482.795982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.795982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.716307 (E_RNA) where: Base-Base interactions energy: -353.527 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.170 local terms energy: -136.019925 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -394.622568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.622568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.642381 (E_RNA) where: Base-Base interactions energy: -292.884 where: short stacking energy: -101.351 Base-Backbone interact. energy: -0.126 local terms energy: -105.632604 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -530.302048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.302048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.684088 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.198 local terms energy: -134.135667 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -442.352175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.352175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.213826 (E_RNA) where: Base-Base interactions energy: -326.259 where: short stacking energy: -120.419 Base-Backbone interact. energy: -0.517 local terms energy: -126.437882 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 10.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -439.693660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.693660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.235199 (E_RNA) where: Base-Base interactions energy: -319.701 where: short stacking energy: -123.289 Base-Backbone interact. energy: -0.168 local terms energy: -126.365487 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -400.045785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.045785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.593284 (E_RNA) where: Base-Base interactions energy: -297.626 where: short stacking energy: -96.071 Base-Backbone interact. energy: 0.072 local terms energy: -111.744977 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -482.814475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.814475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.567177 (E_RNA) where: Base-Base interactions energy: -357.579 where: short stacking energy: -121.716 Base-Backbone interact. energy: -1.568 local terms energy: -128.419955 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -500.628781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.628781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.557400 (E_RNA) where: Base-Base interactions energy: -357.498 where: short stacking energy: -131.449 Base-Backbone interact. energy: -0.553 local terms energy: -146.506316 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -39.533 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: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -446.591684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.591684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.353842 (E_RNA) where: Base-Base interactions energy: -318.743 where: short stacking energy: -112.447 Base-Backbone interact. energy: -0.711 local terms energy: -134.899151 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 7.762 (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: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -494.426403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.426403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.112208 (E_RNA) where: Base-Base interactions energy: -361.726 where: short stacking energy: -130.124 Base-Backbone interact. energy: -0.112 local terms energy: -138.273780 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -454.635617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.635617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.028499 (E_RNA) where: Base-Base interactions energy: -332.691 where: short stacking energy: -108.491 Base-Backbone interact. energy: -0.054 local terms energy: -124.283024 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -32.421 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: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -534.933067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.933067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.066995 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -146.711 Base-Backbone interact. energy: 0.560 local terms energy: -133.258280 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -380.075732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.075732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.554615 (E_RNA) where: Base-Base interactions energy: -279.851 where: short stacking energy: -95.806 Base-Backbone interact. energy: 1.360 local terms energy: -115.063417 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 13.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -459.463321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.463321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.934325 (E_RNA) where: Base-Base interactions energy: -339.562 where: short stacking energy: -125.871 Base-Backbone interact. energy: -0.483 local terms energy: -133.889308 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 14.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -424.159506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.159506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.489576 (E_RNA) where: Base-Base interactions energy: -320.642 where: short stacking energy: -124.180 Base-Backbone interact. energy: 1.552 local terms energy: -113.399398 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 8.330 (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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -390.675905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.675905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.787643 (E_RNA) where: Base-Base interactions energy: -284.527 where: short stacking energy: -112.310 Base-Backbone interact. energy: -0.007 local terms energy: -116.253490 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 10.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -496.398673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.398673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.469386 (E_RNA) where: Base-Base interactions energy: -359.007 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.602 local terms energy: -140.859940 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -484.296086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.296086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.948908 (E_RNA) where: Base-Base interactions energy: -363.815 where: short stacking energy: -124.566 Base-Backbone interact. energy: 0.641 local terms energy: -123.774225 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -31.382 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: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -504.112772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.112772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.502112 (E_RNA) where: Base-Base interactions energy: -364.824 where: short stacking energy: -132.647 Base-Backbone interact. energy: -0.095 local terms energy: -140.583212 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -438.942985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.942985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.441451 (E_RNA) where: Base-Base interactions energy: -318.626 where: short stacking energy: -105.243 Base-Backbone interact. energy: -0.021 local terms energy: -124.794389 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -546.116819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.116819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.561355 (E_RNA) where: Base-Base interactions energy: -397.463 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.366 local terms energy: -148.731479 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -43.505 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: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -417.741577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.741577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.673981 (E_RNA) where: Base-Base interactions energy: -308.332 where: short stacking energy: -114.197 Base-Backbone interact. energy: 0.033 local terms energy: -117.375350 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 7.932 (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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -459.172300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.172300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.437411 (E_RNA) where: Base-Base interactions energy: -334.720 where: short stacking energy: -125.816 Base-Backbone interact. energy: -1.000 local terms energy: -131.718090 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -379.876574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.876574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.029388 (E_RNA) where: Base-Base interactions energy: -283.659 where: short stacking energy: -93.868 Base-Backbone interact. energy: -0.263 local terms energy: -106.108062 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 10.153 (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: 10 Temperature: 1.300000 Total energy: -431.983944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.983944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.111810 (E_RNA) where: Base-Base interactions energy: -326.961 where: short stacking energy: -119.623 Base-Backbone interact. energy: 0.566 local terms energy: -112.717307 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -395.213610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.213610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.672051 (E_RNA) where: Base-Base interactions energy: -269.895 where: short stacking energy: -101.978 Base-Backbone interact. energy: -0.643 local terms energy: -132.134214 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 7.458 (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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -509.234035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.234035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.351883 (E_RNA) where: Base-Base interactions energy: -366.329 where: short stacking energy: -129.009 Base-Backbone interact. energy: -0.096 local terms energy: -144.151550 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -525.067924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.067924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.714143 (E_RNA) where: Base-Base interactions energy: -378.894 where: short stacking energy: -142.729 Base-Backbone interact. energy: -0.911 local terms energy: -149.909002 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -479.443480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.443480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.429540 (E_RNA) where: Base-Base interactions energy: -359.066 where: short stacking energy: -114.919 Base-Backbone interact. energy: -0.307 local terms energy: -121.055746 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -33.593 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: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -554.689132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.689132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.807938 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -153.542 Base-Backbone interact. energy: -1.172 local terms energy: -137.498216 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -441.768401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.768401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.816913 (E_RNA) where: Base-Base interactions energy: -324.016 where: short stacking energy: -122.126 Base-Backbone interact. energy: -0.361 local terms energy: -121.439582 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 4.049 (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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -459.442302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.442302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.550664 (E_RNA) where: Base-Base interactions energy: -344.013 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.600 local terms energy: -121.938109 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 7.108 (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: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -419.746918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.746918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.880777 (E_RNA) where: Base-Base interactions energy: -318.612 where: short stacking energy: -130.006 Base-Backbone interact. energy: 6.857 local terms energy: -117.125714 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -456.831495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.831495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.172335 (E_RNA) where: Base-Base interactions energy: -336.349 where: short stacking energy: -121.358 Base-Backbone interact. energy: -0.330 local terms energy: -125.493616 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -388.666709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.666709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.360653 (E_RNA) where: Base-Base interactions energy: -287.376 where: short stacking energy: -103.599 Base-Backbone interact. energy: 0.256 local terms energy: -107.241399 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -26.964 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -402.295027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.295027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.785470 (E_RNA) where: Base-Base interactions energy: -300.254 where: short stacking energy: -121.386 Base-Backbone interact. energy: 1.264 local terms energy: -114.795216 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 11.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -510.249955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.249955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.704118 (E_RNA) where: Base-Base interactions energy: -384.245 where: short stacking energy: -138.858 Base-Backbone interact. energy: -0.120 local terms energy: -126.338627 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -39.835 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: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -494.590100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.590100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.015500 (E_RNA) where: Base-Base interactions energy: -374.346 where: short stacking energy: -128.941 Base-Backbone interact. energy: -0.139 local terms energy: -121.530350 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -32.723 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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -570.284209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.284209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321133 (E_RNA) where: Base-Base interactions energy: -416.443 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.297 local terms energy: -153.581964 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -42.158 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: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -492.837578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.837578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.114074 (E_RNA) where: Base-Base interactions energy: -364.228 where: short stacking energy: -146.089 Base-Backbone interact. energy: -0.296 local terms energy: -140.589447 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 12.276 (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: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -483.803071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.803071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.868943 (E_RNA) where: Base-Base interactions energy: -364.982 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.565 local terms energy: -126.321620 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 8.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -442.527040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.527040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.646177 (E_RNA) where: Base-Base interactions energy: -321.364 where: short stacking energy: -116.315 Base-Backbone interact. energy: 0.623 local terms energy: -125.904969 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -464.403596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.403596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.774160 (E_RNA) where: Base-Base interactions energy: -344.822 where: short stacking energy: -117.184 Base-Backbone interact. energy: 3.700 local terms energy: -125.652174 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -31.808 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: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -420.203083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.203083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.695198 (E_RNA) where: Base-Base interactions energy: -306.981 where: short stacking energy: -118.921 Base-Backbone interact. energy: -0.501 local terms energy: -122.212863 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 9.492 (S_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: 12 Temperature: 1.300000 Total energy: -435.280508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.280508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.110145 (E_RNA) where: Base-Base interactions energy: -322.620 where: short stacking energy: -112.630 Base-Backbone interact. energy: -0.006 local terms energy: -117.318824 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -385.383024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.383024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.093809 (E_RNA) where: Base-Base interactions energy: -275.547 where: short stacking energy: -95.857 Base-Backbone interact. energy: -0.014 local terms energy: -114.532930 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 4.711 (S_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: 13 Temperature: 0.900000 Total energy: -529.651169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.651169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.033321 (E_RNA) where: Base-Base interactions energy: -383.882 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.071 local terms energy: -150.080880 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 4.382 (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: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -576.086938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.086938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.177776 (E_RNA) where: Base-Base interactions energy: -411.745 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.251 local terms energy: -164.181510 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -491.934322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.934322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.987582 (E_RNA) where: Base-Base interactions energy: -355.886 where: short stacking energy: -125.047 Base-Backbone interact. energy: -0.749 local terms energy: -136.352253 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -35.776 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: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -494.229668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.229668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.362447 (E_RNA) where: Base-Base interactions energy: -362.824 where: short stacking energy: -136.189 Base-Backbone interact. energy: -0.762 local terms energy: -135.776160 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -467.112764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.112764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.747833 (E_RNA) where: Base-Base interactions energy: -345.437 where: short stacking energy: -128.785 Base-Backbone interact. energy: 0.368 local terms energy: -126.679007 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -480.306506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.306506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.228954 (E_RNA) where: Base-Base interactions energy: -365.284 where: short stacking energy: -129.350 Base-Backbone interact. energy: 0.061 local terms energy: -116.005860 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -32.722 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: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -426.814305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.814305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.787345 (E_RNA) where: Base-Base interactions energy: -314.210 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.330 local terms energy: -117.247019 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -451.867788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.867788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.930383 (E_RNA) where: Base-Base interactions energy: -317.134 where: short stacking energy: -112.216 Base-Backbone interact. energy: -0.007 local terms energy: -135.790122 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -32.081 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: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -412.285519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.285519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.342539 (E_RNA) where: Base-Base interactions energy: -308.446 where: short stacking energy: -113.910 Base-Backbone interact. energy: -0.380 local terms energy: -112.516379 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -399.210988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.210988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.337344 (E_RNA) where: Base-Base interactions energy: -319.161 where: short stacking energy: -112.009 Base-Backbone interact. energy: 0.308 local terms energy: -82.484739 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -9.462 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -577.477483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.640998 (E_RNA) where: Base-Base interactions energy: -420.324 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.122 local terms energy: -157.195137 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -522.125074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.125074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.708691 (E_RNA) where: Base-Base interactions energy: -372.501 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.132 local terms energy: -152.076471 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -505.381530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.381530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.563528 (E_RNA) where: Base-Base interactions energy: -369.287 where: short stacking energy: -139.586 Base-Backbone interact. energy: 1.835 local terms energy: -143.110798 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -479.355790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.355790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.925900 (E_RNA) where: Base-Base interactions energy: -346.234 where: short stacking energy: -130.896 Base-Backbone interact. energy: -0.129 local terms energy: -136.562915 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 3.570 (S_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: 14 Temperature: 1.100000 Total energy: -491.997760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.997760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.492712 (E_RNA) where: Base-Base interactions energy: -351.840 where: short stacking energy: -114.568 Base-Backbone interact. energy: 0.825 local terms energy: -142.477728 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -33.566 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: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -480.296667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.296667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.760133 (E_RNA) where: Base-Base interactions energy: -364.069 where: short stacking energy: -128.375 Base-Backbone interact. energy: -0.364 local terms energy: -121.326468 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 5.463 (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: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -446.286238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.286238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.107546 (E_RNA) where: Base-Base interactions energy: -325.466 where: short stacking energy: -113.353 Base-Backbone interact. energy: -0.487 local terms energy: -124.103721 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -417.255903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.255903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.252162 (E_RNA) where: Base-Base interactions energy: -307.850 where: short stacking energy: -100.339 Base-Backbone interact. energy: -1.342 local terms energy: -111.059494 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 2.996 (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: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -434.456651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.456651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.998270 (E_RNA) where: Base-Base interactions energy: -311.853 where: short stacking energy: -116.221 Base-Backbone interact. energy: 0.013 local terms energy: -130.157888 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 7.542 (S_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: -398.349972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.349972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.914091 (E_RNA) where: Base-Base interactions energy: -301.749 where: short stacking energy: -108.548 Base-Backbone interact. energy: 0.414 local terms energy: -105.579142 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 8.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -574.811709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.811709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.473022 (E_RNA) where: Base-Base interactions energy: -414.127 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.769 local terms energy: -160.576645 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -46.946 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: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -523.780491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.780491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.539179 (E_RNA) where: Base-Base interactions energy: -380.622 where: short stacking energy: -133.874 Base-Backbone interact. energy: 1.101 local terms energy: -148.018158 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -502.616840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.616840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.652288 (E_RNA) where: Base-Base interactions energy: -367.781 where: short stacking energy: -138.264 Base-Backbone interact. energy: -0.135 local terms energy: -137.736280 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 3.035 (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: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -485.136960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.136960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.985990 (E_RNA) where: Base-Base interactions energy: -362.806 where: short stacking energy: -123.799 Base-Backbone interact. energy: -0.955 local terms energy: -123.224788 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -462.761374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.761374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.430078 (E_RNA) where: Base-Base interactions energy: -336.231 where: short stacking energy: -130.453 Base-Backbone interact. energy: -0.294 local terms energy: -129.905038 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 3.669 (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: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -482.812319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.812319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.913463 (E_RNA) where: Base-Base interactions energy: -343.994 where: short stacking energy: -125.809 Base-Backbone interact. energy: -0.182 local terms energy: -142.737578 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -445.896466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.896466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.819844 (E_RNA) where: Base-Base interactions energy: -331.527 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.005 local terms energy: -116.288369 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -30.440 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: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -424.517912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.517912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.687109 (E_RNA) where: Base-Base interactions energy: -311.186 where: short stacking energy: -109.396 Base-Backbone interact. energy: 0.723 local terms energy: -121.224173 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 7.169 (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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -410.791939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.791939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.537189 (E_RNA) where: Base-Base interactions energy: -297.496 where: short stacking energy: -107.448 Base-Backbone interact. energy: -2.935 local terms energy: -117.106199 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -401.014950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.014950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.566348 (E_RNA) where: Base-Base interactions energy: -289.762 where: short stacking energy: -97.252 Base-Backbone interact. energy: 0.818 local terms energy: -113.622691 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -32.500 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: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -578.370094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.370094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.586255 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.338 local terms energy: -159.883624 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -534.652940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.652940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.445107 (E_RNA) where: Base-Base interactions energy: -393.270 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.113 local terms energy: -145.062157 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -478.942532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.942532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.022405 (E_RNA) where: Base-Base interactions energy: -346.235 where: short stacking energy: -125.019 Base-Backbone interact. energy: -0.297 local terms energy: -137.643668 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -476.134954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.134954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.396359 (E_RNA) where: Base-Base interactions energy: -349.270 where: short stacking energy: -116.404 Base-Backbone interact. energy: 6.593 local terms energy: -136.719033 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -494.092428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.092428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.276749 (E_RNA) where: Base-Base interactions energy: -364.158 where: short stacking energy: -127.657 Base-Backbone interact. energy: -0.714 local terms energy: -131.404892 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -478.495427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.495427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.993814 (E_RNA) where: Base-Base interactions energy: -348.963 where: short stacking energy: -129.862 Base-Backbone interact. energy: 2.860 local terms energy: -135.890347 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -442.540093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.540093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.260370 (E_RNA) where: Base-Base interactions energy: -319.280 where: short stacking energy: -110.905 Base-Backbone interact. energy: -0.239 local terms energy: -126.741022 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 3.720 (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: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -425.802951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.802951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.939239 (E_RNA) where: Base-Base interactions energy: -316.468 where: short stacking energy: -106.409 Base-Backbone interact. energy: -0.068 local terms energy: -114.402950 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 5.136 (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: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -420.208992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.208992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.970696 (E_RNA) where: Base-Base interactions energy: -313.027 where: short stacking energy: -121.882 Base-Backbone interact. energy: 0.549 local terms energy: -118.493254 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 10.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -378.640300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.640300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.325030 (E_RNA) where: Base-Base interactions energy: -274.873 where: short stacking energy: -109.401 Base-Backbone interact. energy: 0.039 local terms energy: -116.490662 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 12.685 (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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -577.621739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.691450 (E_RNA) where: Base-Base interactions energy: -422.015 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.323 local terms energy: -155.353112 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -535.994264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.994264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.615684 (E_RNA) where: Base-Base interactions energy: -386.622 where: short stacking energy: -142.706 Base-Backbone interact. energy: -0.176 local terms energy: -152.817683 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -38.131 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: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -493.204557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.204557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.170599 (E_RNA) where: Base-Base interactions energy: -360.245 where: short stacking energy: -125.409 Base-Backbone interact. energy: -0.221 local terms energy: -138.603588 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -503.726164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.726164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.143889 (E_RNA) where: Base-Base interactions energy: -362.581 where: short stacking energy: -137.140 Base-Backbone interact. energy: -0.798 local terms energy: -143.764932 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -470.988283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.988283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.345921 (E_RNA) where: Base-Base interactions energy: -342.817 where: short stacking energy: -120.156 Base-Backbone interact. energy: 6.036 local terms energy: -136.565201 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -35.542 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: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -449.689868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.689868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.566775 (E_RNA) where: Base-Base interactions energy: -335.884 where: short stacking energy: -117.760 Base-Backbone interact. energy: 1.360 local terms energy: -120.043146 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 4.877 (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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -469.293649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.293649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.988245 (E_RNA) where: Base-Base interactions energy: -347.498 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.166 local terms energy: -126.324796 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -37.299 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: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -436.030665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.030665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.286755 (E_RNA) where: Base-Base interactions energy: -318.495 where: short stacking energy: -117.194 Base-Backbone interact. energy: -0.077 local terms energy: -123.714822 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -455.165315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.165315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.522589 (E_RNA) where: Base-Base interactions energy: -331.957 where: short stacking energy: -128.241 Base-Backbone interact. energy: -0.177 local terms energy: -129.388968 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -383.983387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.983387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.013955 (E_RNA) where: Base-Base interactions energy: -284.152 where: short stacking energy: -96.883 Base-Backbone interact. energy: -1.319 local terms energy: -102.543382 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -27.069 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: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -578.308153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.366146 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -155.368 Base-Backbone interact. energy: -1.107 local terms energy: -165.507574 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -538.963136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.963136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.461777 (E_RNA) where: Base-Base interactions energy: -392.607 where: short stacking energy: -147.031 Base-Backbone interact. energy: -0.393 local terms energy: -149.461902 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 3.499 (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: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -513.397104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.397104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.560507 (E_RNA) where: Base-Base interactions energy: -370.121 where: short stacking energy: -137.433 Base-Backbone interact. energy: -1.006 local terms energy: -144.434098 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -481.655317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.655317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.451221 (E_RNA) where: Base-Base interactions energy: -345.268 where: short stacking energy: -121.084 Base-Backbone interact. energy: -0.057 local terms energy: -139.126390 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -34.280 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: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -457.197396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.197396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.245673 (E_RNA) where: Base-Base interactions energy: -346.232 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.308 local terms energy: -114.705241 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -471.391368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.391368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.553563 (E_RNA) where: Base-Base interactions energy: -337.977 where: short stacking energy: -117.868 Base-Backbone interact. energy: 1.030 local terms energy: -136.606707 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -465.868399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.868399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.178256 (E_RNA) where: Base-Base interactions energy: -344.774 where: short stacking energy: -133.742 Base-Backbone interact. energy: -0.182 local terms energy: -133.222132 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 12.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -405.177451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.177451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.145616 (E_RNA) where: Base-Base interactions energy: -301.238 where: short stacking energy: -117.120 Base-Backbone interact. energy: -0.088 local terms energy: -113.819859 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 9.968 (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: 18 Temperature: 1.300000 Total energy: -462.428495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.428495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.224191 (E_RNA) where: Base-Base interactions energy: -340.757 where: short stacking energy: -128.957 Base-Backbone interact. energy: -0.237 local terms energy: -129.230249 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 7.796 (S_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: 18 Temperature: 1.350000 Total energy: -414.315332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.315332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.995127 (E_RNA) where: Base-Base interactions energy: -312.120 where: short stacking energy: -109.523 Base-Backbone interact. energy: 0.862 local terms energy: -106.737052 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -569.853403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.853403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.245184 (E_RNA) where: Base-Base interactions energy: -407.393 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.616 local terms energy: -162.235388 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -46.314 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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -542.156008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.156008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.795093 (E_RNA) where: Base-Base interactions energy: -396.220 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.308 local terms energy: -148.267399 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -519.741046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.741046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.424427 (E_RNA) where: Base-Base interactions energy: -376.132 where: short stacking energy: -135.097 Base-Backbone interact. energy: -0.945 local terms energy: -143.347150 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -42.298 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: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -481.182173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.182173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.177298 (E_RNA) where: Base-Base interactions energy: -350.115 where: short stacking energy: -119.802 Base-Backbone interact. energy: -0.098 local terms energy: -133.964818 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -461.565443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.565443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.324141 (E_RNA) where: Base-Base interactions energy: -357.524 where: short stacking energy: -124.617 Base-Backbone interact. energy: -0.062 local terms energy: -107.737998 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -486.689404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.689404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.955646 (E_RNA) where: Base-Base interactions energy: -355.675 where: short stacking energy: -136.158 Base-Backbone interact. energy: 0.567 local terms energy: -139.847319 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -462.794489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.794489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.470619 (E_RNA) where: Base-Base interactions energy: -337.482 where: short stacking energy: -123.093 Base-Backbone interact. energy: -0.516 local terms energy: -129.471852 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 4.676 (S_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: 19 Temperature: 1.250000 Total energy: -451.080807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.080807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.218715 (E_RNA) where: Base-Base interactions energy: -329.783 where: short stacking energy: -124.733 Base-Backbone interact. energy: -0.315 local terms energy: -130.120808 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 9.138 (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: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -431.245849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.245849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.590235 (E_RNA) where: Base-Base interactions energy: -308.969 where: short stacking energy: -112.636 Base-Backbone interact. energy: -0.617 local terms energy: -128.003539 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 6.344 (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: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -423.243289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.243289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.104361 (E_RNA) where: Base-Base interactions energy: -317.949 where: short stacking energy: -115.955 Base-Backbone interact. energy: 2.292 local terms energy: -109.447791 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -574.669655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.669655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.913334 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.222 local terms energy: -155.431222 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -537.358907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.358907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.882024 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -140.674 Base-Backbone interact. energy: -0.326 local terms energy: -150.535022 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -522.998144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.998144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.388508 (E_RNA) where: Base-Base interactions energy: -374.776 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.809 local terms energy: -148.802990 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -43.772 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: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -482.534936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.534936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.643939 (E_RNA) where: Base-Base interactions energy: -342.256 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.111 local terms energy: -146.280889 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -487.845885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.845885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.690815 (E_RNA) where: Base-Base interactions energy: -358.149 where: short stacking energy: -134.920 Base-Backbone interact. energy: -1.186 local terms energy: -134.355153 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -434.730152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.730152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.709403 (E_RNA) where: Base-Base interactions energy: -314.716 where: short stacking energy: -116.180 Base-Backbone interact. energy: -0.691 local terms energy: -124.302674 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 4.979 (S_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: 20 Temperature: 1.200000 Total energy: -485.329086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.329086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.020112 (E_RNA) where: Base-Base interactions energy: -365.699 where: short stacking energy: -134.249 Base-Backbone interact. energy: -1.063 local terms energy: -125.258076 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -467.319982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.319982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.327977 (E_RNA) where: Base-Base interactions energy: -349.691 where: short stacking energy: -129.264 Base-Backbone interact. energy: -1.222 local terms energy: -118.415754 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -38.486 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: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -421.950872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.950872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.580922 (E_RNA) where: Base-Base interactions energy: -306.431 where: short stacking energy: -117.659 Base-Backbone interact. energy: -0.124 local terms energy: -121.025845 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -400.203044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.203044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.678844 (E_RNA) where: Base-Base interactions energy: -301.267 where: short stacking energy: -111.229 Base-Backbone interact. energy: -0.450 local terms energy: -100.961443 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -580.507646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.507646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.755410 (E_RNA) where: Base-Base interactions energy: -415.768 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.298 local terms energy: -166.480276 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -540.819750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.819750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.969528 (E_RNA) where: Base-Base interactions energy: -403.114 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.858 local terms energy: -136.997531 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -42.315 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -528.090086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.090086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.304638 (E_RNA) where: Base-Base interactions energy: -388.295 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.399 local terms energy: -141.610116 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -38.721 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: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -502.822187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.822187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.459425 (E_RNA) where: Base-Base interactions energy: -364.849 where: short stacking energy: -140.266 Base-Backbone interact. energy: -0.144 local terms energy: -143.465711 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -467.479319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.479319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.372909 (E_RNA) where: Base-Base interactions energy: -334.373 where: short stacking energy: -120.090 Base-Backbone interact. energy: -0.026 local terms energy: -135.974513 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 2.894 (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: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -495.103617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.103617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.751275 (E_RNA) where: Base-Base interactions energy: -373.914 where: short stacking energy: -133.573 Base-Backbone interact. energy: -0.240 local terms energy: -121.597713 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -434.025835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.025835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.987743 (E_RNA) where: Base-Base interactions energy: -324.912 where: short stacking energy: -112.831 Base-Backbone interact. energy: 6.719 local terms energy: -118.794776 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -420.009000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.009000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.079281 (E_RNA) where: Base-Base interactions energy: -316.107 where: short stacking energy: -115.812 Base-Backbone interact. energy: -0.132 local terms energy: -108.840136 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -11.134 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -442.852872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.852872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.067909 (E_RNA) where: Base-Base interactions energy: -331.734 where: short stacking energy: -119.224 Base-Backbone interact. energy: -0.184 local terms energy: -114.150239 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -34.116 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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -418.773846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.773846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.201222 (E_RNA) where: Base-Base interactions energy: -313.443 where: short stacking energy: -112.637 Base-Backbone interact. energy: 3.066 local terms energy: -113.824170 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -572.931529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.995881 (E_RNA) where: Base-Base interactions energy: -414.334 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.215 local terms energy: -161.963857 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.517 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -552.530317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.530317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.169351 (E_RNA) where: Base-Base interactions energy: -400.787 where: short stacking energy: -150.036 Base-Backbone interact. energy: -1.261 local terms energy: -154.121124 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 3.639 (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: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -526.996231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.996231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.327630 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -137.161 Base-Backbone interact. energy: -0.422 local terms energy: -142.114354 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -510.234552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.234552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.886158 (E_RNA) where: Base-Base interactions energy: -375.245 where: short stacking energy: -138.726 Base-Backbone interact. energy: -0.295 local terms energy: -138.345992 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -39.354 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: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -516.360279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.360279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.388114 (E_RNA) where: Base-Base interactions energy: -370.470 where: short stacking energy: -138.023 Base-Backbone interact. energy: -1.277 local terms energy: -150.641677 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -458.222900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.222900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.045847 (E_RNA) where: Base-Base interactions energy: -337.865 where: short stacking energy: -113.487 Base-Backbone interact. energy: -0.027 local terms energy: -128.653064 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -31.793 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -441.943268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.943268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.067244 (E_RNA) where: Base-Base interactions energy: -323.701 where: short stacking energy: -112.090 Base-Backbone interact. energy: 0.750 local terms energy: -122.116182 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -31.590 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: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -432.880150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.880150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.750197 (E_RNA) where: Base-Base interactions energy: -314.371 where: short stacking energy: -111.608 Base-Backbone interact. energy: -0.499 local terms energy: -122.880057 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 4.870 (S_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: 22 Temperature: 1.300000 Total energy: -441.543772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.543772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.293795 (E_RNA) where: Base-Base interactions energy: -326.721 where: short stacking energy: -118.496 Base-Backbone interact. energy: -0.805 local terms energy: -116.767387 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -450.640314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.640314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.024055 (E_RNA) where: Base-Base interactions energy: -338.753 where: short stacking energy: -109.233 Base-Backbone interact. energy: -1.213 local terms energy: -112.058748 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -572.275572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.397006 (E_RNA) where: Base-Base interactions energy: -413.594 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.307 local terms energy: -158.914460 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -544.872236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.872236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512545 (E_RNA) where: Base-Base interactions energy: -396.621 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.534 local terms energy: -150.357408 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -42.643 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: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -510.220760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.220760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.465529 (E_RNA) where: Base-Base interactions energy: -378.696 where: short stacking energy: -128.501 Base-Backbone interact. energy: 1.938 local terms energy: -135.707073 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -37.842 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -521.086422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.086422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.089461 (E_RNA) where: Base-Base interactions energy: -386.954 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.420 local terms energy: -136.715759 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 3.003 (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: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -498.577187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.577187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.203333 (E_RNA) where: Base-Base interactions energy: -370.849 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.665 local terms energy: -131.688602 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -454.727952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.727952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.231623 (E_RNA) where: Base-Base interactions energy: -322.921 where: short stacking energy: -120.070 Base-Backbone interact. energy: 0.480 local terms energy: -137.790504 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 5.504 (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: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -462.381365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.381365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.717716 (E_RNA) where: Base-Base interactions energy: -346.576 where: short stacking energy: -116.327 Base-Backbone interact. energy: -0.151 local terms energy: -117.990781 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -32.175 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: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -461.296113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.296113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.435374 (E_RNA) where: Base-Base interactions energy: -339.692 where: short stacking energy: -117.396 Base-Backbone interact. energy: -1.403 local terms energy: -121.340916 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -436.654927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.654927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.772522 (E_RNA) where: Base-Base interactions energy: -307.444 where: short stacking energy: -108.605 Base-Backbone interact. energy: 0.781 local terms energy: -137.109813 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -445.329390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.329390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.512633 (E_RNA) where: Base-Base interactions energy: -331.948 where: short stacking energy: -122.242 Base-Backbone interact. energy: -0.566 local terms energy: -113.998858 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -35.415 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: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -578.005557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.005557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.310278 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.016 local terms energy: -160.511154 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -557.731228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.731228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.706815 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.872 local terms energy: -156.270917 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -499.951390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.951390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.173888 (E_RNA) where: Base-Base interactions energy: -367.679 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.366 local terms energy: -138.129519 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -507.797779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.797779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.942336 (E_RNA) where: Base-Base interactions energy: -374.413 where: short stacking energy: -138.719 Base-Backbone interact. energy: -0.456 local terms energy: -135.072631 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -465.044270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.044270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.480142 (E_RNA) where: Base-Base interactions energy: -334.826 where: short stacking energy: -117.152 Base-Backbone interact. energy: -0.560 local terms energy: -131.093576 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -492.218612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.218612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.315953 (E_RNA) where: Base-Base interactions energy: -367.250 where: short stacking energy: -142.060 Base-Backbone interact. energy: -1.469 local terms energy: -130.597104 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -485.604115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.604115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.798668 (E_RNA) where: Base-Base interactions energy: -354.569 where: short stacking energy: -127.743 Base-Backbone interact. energy: 2.391 local terms energy: -134.621515 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -452.036675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.036675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.736337 (E_RNA) where: Base-Base interactions energy: -342.343 where: short stacking energy: -110.887 Base-Backbone interact. energy: 1.311 local terms energy: -113.704505 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -30.897 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: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -422.740101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.740101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.454243 (E_RNA) where: Base-Base interactions energy: -302.677 where: short stacking energy: -110.374 Base-Backbone interact. energy: -0.218 local terms energy: -125.559305 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 5.714 (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: 24 Temperature: 1.350000 Total energy: -457.849364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.849364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.236968 (E_RNA) where: Base-Base interactions energy: -323.870 where: short stacking energy: -116.158 Base-Backbone interact. energy: 0.611 local terms energy: -143.977457 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -569.627244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.627244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.854122 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -152.479 Base-Backbone interact. energy: -0.007 local terms energy: -159.873034 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -549.720110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.720110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.012480 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -143.749 Base-Backbone interact. energy: -1.556 local terms energy: -156.537145 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -44.923 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: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -521.230621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.230621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.769255 (E_RNA) where: Base-Base interactions energy: -377.553 where: short stacking energy: -136.235 Base-Backbone interact. energy: -0.268 local terms energy: -144.948662 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -39.854 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: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -469.048775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.048775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.178475 (E_RNA) where: Base-Base interactions energy: -336.818 where: short stacking energy: -119.345 Base-Backbone interact. energy: 0.099 local terms energy: -135.459281 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -509.308497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.308497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.168655 (E_RNA) where: Base-Base interactions energy: -375.369 where: short stacking energy: -133.121 Base-Backbone interact. energy: -1.635 local terms energy: -135.165036 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -503.443062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.443062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.480809 (E_RNA) where: Base-Base interactions energy: -367.819 where: short stacking energy: -138.480 Base-Backbone interact. energy: -0.163 local terms energy: -136.498618 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -37.883 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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -482.761590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.761590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.505663 (E_RNA) where: Base-Base interactions energy: -348.050 where: short stacking energy: -130.725 Base-Backbone interact. energy: -0.588 local terms energy: -138.868214 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 4.744 (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: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -457.428241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.428241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.272049 (E_RNA) where: Base-Base interactions energy: -328.222 where: short stacking energy: -120.971 Base-Backbone interact. energy: -0.016 local terms energy: -132.033769 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -421.489622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.489622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.014710 (E_RNA) where: Base-Base interactions energy: -304.129 where: short stacking energy: -104.602 Base-Backbone interact. energy: 1.714 local terms energy: -123.599224 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -432.757301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.757301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.830434 (E_RNA) where: Base-Base interactions energy: -310.701 where: short stacking energy: -112.843 Base-Backbone interact. energy: 3.647 local terms energy: -130.776486 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -577.728325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.992749 (E_RNA) where: Base-Base interactions energy: -412.372 where: short stacking energy: -153.836 Base-Backbone interact. energy: -0.007 local terms energy: -165.614022 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -549.030709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.030709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.828821 (E_RNA) where: Base-Base interactions energy: -410.056 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.151 local terms energy: -141.621665 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 2.798 (S_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: 26 Temperature: 1.000000 Total energy: -522.896443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.896443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.706491 (E_RNA) where: Base-Base interactions energy: -382.388 where: short stacking energy: -130.368 Base-Backbone interact. energy: -0.336 local terms energy: -144.982700 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 4.810 (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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -459.956476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.956476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.781465 (E_RNA) where: Base-Base interactions energy: -336.629 where: short stacking energy: -117.099 Base-Backbone interact. energy: 0.041 local terms energy: -125.194066 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -33.431 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: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -506.651877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.651877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.371441 (E_RNA) where: Base-Base interactions energy: -374.126 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.405 local terms energy: -132.840109 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -508.503485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.503485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.174357 (E_RNA) where: Base-Base interactions energy: -366.668 where: short stacking energy: -122.576 Base-Backbone interact. energy: -0.283 local terms energy: -146.222980 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -430.386435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.386435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.479994 (E_RNA) where: Base-Base interactions energy: -322.490 where: short stacking energy: -119.940 Base-Backbone interact. energy: 2.204 local terms energy: -120.194501 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 10.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -474.658304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.658304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.433796 (E_RNA) where: Base-Base interactions energy: -351.689 where: short stacking energy: -131.002 Base-Backbone interact. energy: -1.174 local terms energy: -128.570139 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 6.775 (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: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -458.106203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.106203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.368336 (E_RNA) where: Base-Base interactions energy: -338.859 where: short stacking energy: -122.224 Base-Backbone interact. energy: -0.114 local terms energy: -121.394658 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -34.047 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: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -437.720843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.720843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.362279 (E_RNA) where: Base-Base interactions energy: -316.713 where: short stacking energy: -112.365 Base-Backbone interact. energy: 1.520 local terms energy: -127.169765 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -579.041059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.041059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.326726 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.001 local terms energy: -163.209966 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -526.426777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.426777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.533699 (E_RNA) where: Base-Base interactions energy: -385.609 where: short stacking energy: -137.458 Base-Backbone interact. energy: -1.202 local terms energy: -144.722757 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -535.337703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.337703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.927508 (E_RNA) where: Base-Base interactions energy: -390.660 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.372 local terms energy: -145.895730 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -41.000 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: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -522.684657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.684657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.416127 (E_RNA) where: Base-Base interactions energy: -373.017 where: short stacking energy: -135.806 Base-Backbone interact. energy: 2.959 local terms energy: -154.357648 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -467.124185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.124185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.217640 (E_RNA) where: Base-Base interactions energy: -339.465 where: short stacking energy: -136.950 Base-Backbone interact. energy: 2.375 local terms energy: -134.128112 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -492.368923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.368923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.244827 (E_RNA) where: Base-Base interactions energy: -353.679 where: short stacking energy: -128.635 Base-Backbone interact. energy: -0.328 local terms energy: -141.237297 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -42.884 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: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -447.570925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.570925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.051386 (E_RNA) where: Base-Base interactions energy: -319.890 where: short stacking energy: -114.425 Base-Backbone interact. energy: -0.230 local terms energy: -134.930536 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 7.480 (S_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: 27 Temperature: 1.250000 Total energy: -477.586001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.586001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.352485 (E_RNA) where: Base-Base interactions energy: -356.063 where: short stacking energy: -127.142 Base-Backbone interact. energy: 0.281 local terms energy: -125.570485 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -486.483792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.483792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.243984 (E_RNA) where: Base-Base interactions energy: -361.927 where: short stacking energy: -137.248 Base-Backbone interact. energy: -0.681 local terms energy: -125.636251 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -42.297 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: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -414.970312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.970312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.230344 (E_RNA) where: Base-Base interactions energy: -316.837 where: short stacking energy: -110.381 Base-Backbone interact. energy: -0.035 local terms energy: -103.357597 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -572.701558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.701558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.922355 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.004 local terms energy: -155.900583 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -525.082567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.082567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.448809 (E_RNA) where: Base-Base interactions energy: -387.686 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.197 local terms energy: -140.565192 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -523.557729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.557729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.421688 (E_RNA) where: Base-Base interactions energy: -383.361 where: short stacking energy: -140.279 Base-Backbone interact. energy: 0.746 local terms energy: -141.806738 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -540.535060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.535060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.787593 (E_RNA) where: Base-Base interactions energy: -397.084 where: short stacking energy: -145.291 Base-Backbone interact. energy: -0.598 local terms energy: -143.106184 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -510.086769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.086769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.421572 (E_RNA) where: Base-Base interactions energy: -371.668 where: short stacking energy: -134.636 Base-Backbone interact. energy: 0.113 local terms energy: -140.866353 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -467.355174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.355174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.532082 (E_RNA) where: Base-Base interactions energy: -345.817 where: short stacking energy: -120.734 Base-Backbone interact. energy: 1.811 local terms energy: -125.526136 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -34.588 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: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -497.707793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.707793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.144673 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -142.982 Base-Backbone interact. energy: -0.035 local terms energy: -131.325317 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 3.437 (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: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -448.338466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.338466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.567174 (E_RNA) where: Base-Base interactions energy: -333.209 where: short stacking energy: -122.300 Base-Backbone interact. energy: -0.466 local terms energy: -121.891422 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -474.853993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.853993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.147937 (E_RNA) where: Base-Base interactions energy: -360.123 where: short stacking energy: -132.135 Base-Backbone interact. energy: -0.108 local terms energy: -119.827723 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -386.095372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.095372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.093502 (E_RNA) where: Base-Base interactions energy: -282.245 where: short stacking energy: -100.958 Base-Backbone interact. energy: 1.146 local terms energy: -116.994607 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 11.998 (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: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -569.382409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.382409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.560647 (E_RNA) where: Base-Base interactions energy: -415.153 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.038 local terms energy: -154.369778 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -535.334402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.334402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.353595 (E_RNA) where: Base-Base interactions energy: -382.124 where: short stacking energy: -135.352 Base-Backbone interact. energy: -0.206 local terms energy: -155.023627 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -37.633 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: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -517.324503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.324503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.645243 (E_RNA) where: Base-Base interactions energy: -372.569 where: short stacking energy: -141.055 Base-Backbone interact. energy: 0.338 local terms energy: -148.414290 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -531.239264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.239264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.640023 (E_RNA) where: Base-Base interactions energy: -391.045 where: short stacking energy: -137.125 Base-Backbone interact. energy: -0.181 local terms energy: -141.414097 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -41.717 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -541.843925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.843925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.503356 (E_RNA) where: Base-Base interactions energy: -399.949 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.753 local terms energy: -141.800931 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -42.657 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: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -493.578964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.578964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.015989 (E_RNA) where: Base-Base interactions energy: -359.556 where: short stacking energy: -134.589 Base-Backbone interact. energy: -0.773 local terms energy: -138.687407 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -39.017 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: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -468.043711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.043711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.301218 (E_RNA) where: Base-Base interactions energy: -347.112 where: short stacking energy: -127.044 Base-Backbone interact. energy: 1.836 local terms energy: -128.025591 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -490.466204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.466204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.239873 (E_RNA) where: Base-Base interactions energy: -354.089 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.005 local terms energy: -137.146085 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -446.688282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.688282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.710557 (E_RNA) where: Base-Base interactions energy: -336.770 where: short stacking energy: -122.491 Base-Backbone interact. energy: -0.309 local terms energy: -112.632029 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -394.936702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.936702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.689140 (E_RNA) where: Base-Base interactions energy: -288.269 where: short stacking energy: -107.619 Base-Backbone interact. energy: 2.275 local terms energy: -114.694411 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -568.242842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.242842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.579681 (E_RNA) where: Base-Base interactions energy: -406.891 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.395 local terms energy: -161.293582 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -532.994356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.994356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.001168 (E_RNA) where: Base-Base interactions energy: -395.179 where: short stacking energy: -147.934 Base-Backbone interact. energy: -0.518 local terms energy: -138.304148 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -39.493 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -536.966769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.966769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.062821 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -143.673 Base-Backbone interact. energy: -0.249 local terms energy: -135.521726 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -40.126 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: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -512.336734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.336734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.903205 (E_RNA) where: Base-Base interactions energy: -368.387 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.512 local terms energy: -148.004845 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -545.471868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.471868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.534787 (E_RNA) where: Base-Base interactions energy: -395.416 where: short stacking energy: -139.417 Base-Backbone interact. energy: -0.034 local terms energy: -150.085009 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -494.555237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.555237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.806180 (E_RNA) where: Base-Base interactions energy: -363.512 where: short stacking energy: -135.665 Base-Backbone interact. energy: -1.499 local terms energy: -133.795417 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -511.455722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.455722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.999887 (E_RNA) where: Base-Base interactions energy: -382.692 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.076 local terms energy: -129.231831 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -452.513057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.513057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.050759 (E_RNA) where: Base-Base interactions energy: -338.940 where: short stacking energy: -121.343 Base-Backbone interact. energy: 0.049 local terms energy: -118.159419 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 4.538 (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: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -402.759375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.759375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.577582 (E_RNA) where: Base-Base interactions energy: -290.944 where: short stacking energy: -103.733 Base-Backbone interact. energy: 0.351 local terms energy: -115.984242 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -29.921 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: 30 Temperature: 1.350000 Total energy: -410.619941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.619941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.390188 (E_RNA) where: Base-Base interactions energy: -282.277 where: short stacking energy: -97.107 Base-Backbone interact. energy: -0.487 local terms energy: -131.626091 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -570.399454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.451505 (E_RNA) where: Base-Base interactions energy: -418.078 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.281 local terms energy: -152.091696 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -543.223085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.223085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.395531 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.122 local terms energy: -145.671580 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -43.411 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: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -526.143059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.143059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.910367 (E_RNA) where: Base-Base interactions energy: -389.402 where: short stacking energy: -139.484 Base-Backbone interact. energy: 2.645 local terms energy: -140.153625 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -551.868152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.868152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.339130 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.302 local terms energy: -144.275914 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -45.521 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: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -505.270130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.270130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.505676 (E_RNA) where: Base-Base interactions energy: -371.522 where: short stacking energy: -130.647 Base-Backbone interact. energy: -0.391 local terms energy: -136.592610 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -505.821817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.821817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.648332 (E_RNA) where: Base-Base interactions energy: -367.871 where: short stacking energy: -133.806 Base-Backbone interact. energy: -0.589 local terms energy: -138.188357 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -489.457028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.457028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.801855 (E_RNA) where: Base-Base interactions energy: -356.874 where: short stacking energy: -139.033 Base-Backbone interact. energy: -1.437 local terms energy: -136.490851 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -408.780693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.780693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.030001 (E_RNA) where: Base-Base interactions energy: -293.203 where: short stacking energy: -108.017 Base-Backbone interact. energy: -0.857 local terms energy: -123.970474 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 9.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -425.906251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.906251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.694420 (E_RNA) where: Base-Base interactions energy: -320.000 where: short stacking energy: -111.055 Base-Backbone interact. energy: 0.993 local terms energy: -110.688151 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -390.713355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.713355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.021631 (E_RNA) where: Base-Base interactions energy: -285.660 where: short stacking energy: -101.195 Base-Backbone interact. energy: 0.835 local terms energy: -111.196293 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -590.728543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.728543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.952113 (E_RNA) where: Base-Base interactions energy: -426.783 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.001 local terms energy: -164.781703 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -536.339381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.339381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.008955 (E_RNA) where: Base-Base interactions energy: -394.356 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.025 local terms energy: -143.628750 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -43.105 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: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -556.878371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.878371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.018051 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -147.283 Base-Backbone interact. energy: -0.505 local terms energy: -152.795847 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -521.654750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.654750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.671262 (E_RNA) where: Base-Base interactions energy: -380.150 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.470 local terms energy: -142.051053 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -40.314 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: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -500.928136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.928136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.051226 (E_RNA) where: Base-Base interactions energy: -372.468 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.071 local terms energy: -130.512266 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -40.856 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: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -510.947696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.947696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.472261 (E_RNA) where: Base-Base interactions energy: -376.517 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.281 local terms energy: -138.674607 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -425.738074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.738074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.062538 (E_RNA) where: Base-Base interactions energy: -317.409 where: short stacking energy: -122.492 Base-Backbone interact. energy: -1.389 local terms energy: -114.263750 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 7.324 (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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -471.956539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.956539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.633932 (E_RNA) where: Base-Base interactions energy: -346.269 where: short stacking energy: -128.555 Base-Backbone interact. energy: -1.086 local terms energy: -137.278491 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 12.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -434.964305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.964305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.208303 (E_RNA) where: Base-Base interactions energy: -329.589 where: short stacking energy: -113.671 Base-Backbone interact. energy: 1.621 local terms energy: -112.240364 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -407.794332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.794332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.669326 (E_RNA) where: Base-Base interactions energy: -300.472 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.383 local terms energy: -114.814572 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 7.875 (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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -586.342543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.342543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.653466 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.045 local terms energy: -166.388765 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -557.135640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.135640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.227475 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.602 local terms energy: -145.231261 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -530.462237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.462237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.497728 (E_RNA) where: Base-Base interactions energy: -388.411 where: short stacking energy: -146.012 Base-Backbone interact. energy: -0.329 local terms energy: -144.758137 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 3.035 (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: 33 Temperature: 1.050000 Total energy: -515.317625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.317625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.991771 (E_RNA) where: Base-Base interactions energy: -370.243 where: short stacking energy: -137.908 Base-Backbone interact. energy: -0.267 local terms energy: -146.481691 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -494.248024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.248024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.315181 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.357 local terms energy: -113.901211 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -512.768551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.768551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.720452 (E_RNA) where: Base-Base interactions energy: -383.949 where: short stacking energy: -141.116 Base-Backbone interact. energy: 0.458 local terms energy: -130.228722 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -38.260 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: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -439.081812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.081812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.155188 (E_RNA) where: Base-Base interactions energy: -331.174 where: short stacking energy: -118.858 Base-Backbone interact. energy: -0.872 local terms energy: -114.109349 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -465.932408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.932408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.456650 (E_RNA) where: Base-Base interactions energy: -347.768 where: short stacking energy: -125.208 Base-Backbone interact. energy: -0.560 local terms energy: -121.129474 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -34.971 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: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -423.743378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.743378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.929791 (E_RNA) where: Base-Base interactions energy: -313.011 where: short stacking energy: -113.773 Base-Backbone interact. energy: 0.486 local terms energy: -113.404715 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -30.420 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: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -386.471738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.471738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.521204 (E_RNA) where: Base-Base interactions energy: -286.496 where: short stacking energy: -105.251 Base-Backbone interact. energy: 0.006 local terms energy: -105.031017 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -595.078949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.078949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.410527 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.168 local terms energy: -165.697929 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -564.170998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.521138 (E_RNA) where: Base-Base interactions energy: -409.714 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.435 local terms energy: -154.372003 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -536.264945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.264945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.383911 (E_RNA) where: Base-Base interactions energy: -389.353 where: short stacking energy: -142.020 Base-Backbone interact. energy: -0.185 local terms energy: -146.845613 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -519.509643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.509643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.209747 (E_RNA) where: Base-Base interactions energy: -383.675 where: short stacking energy: -138.321 Base-Backbone interact. energy: 1.730 local terms energy: -139.264930 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -41.033 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: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -510.365592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.365592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.592360 (E_RNA) where: Base-Base interactions energy: -375.285 where: short stacking energy: -141.024 Base-Backbone interact. energy: -0.356 local terms energy: -142.950479 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -505.782133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.782133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.636530 (E_RNA) where: Base-Base interactions energy: -375.916 where: short stacking energy: -144.080 Base-Backbone interact. energy: -0.053 local terms energy: -131.667912 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -38.664 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: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -479.317039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.317039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.146836 (E_RNA) where: Base-Base interactions energy: -361.833 where: short stacking energy: -137.918 Base-Backbone interact. energy: 0.171 local terms energy: -120.484570 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -412.837773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.837773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.654516 (E_RNA) where: Base-Base interactions energy: -305.418 where: short stacking energy: -113.099 Base-Backbone interact. energy: 0.231 local terms energy: -117.467935 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -415.106244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.106244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.886226 (E_RNA) where: Base-Base interactions energy: -299.414 where: short stacking energy: -109.204 Base-Backbone interact. energy: -0.397 local terms energy: -122.696283 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -424.645124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.645124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.627690 (E_RNA) where: Base-Base interactions energy: -308.146 where: short stacking energy: -108.006 Base-Backbone interact. energy: 0.480 local terms energy: -119.962508 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -588.950965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.950965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149101 (E_RNA) where: Base-Base interactions energy: -423.969 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.008 local terms energy: -165.172580 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -568.728347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.728347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.086002 (E_RNA) where: Base-Base interactions energy: -412.997 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.326 local terms energy: -155.762238 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -524.314681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.314681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.825414 (E_RNA) where: Base-Base interactions energy: -390.347 where: short stacking energy: -143.751 Base-Backbone interact. energy: -0.217 local terms energy: -134.260598 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -34.663 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -505.617536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.617536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.994533 (E_RNA) where: Base-Base interactions energy: -371.442 where: short stacking energy: -132.926 Base-Backbone interact. energy: 2.450 local terms energy: -140.003084 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -500.723058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.723058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.407464 (E_RNA) where: Base-Base interactions energy: -357.695 where: short stacking energy: -132.482 Base-Backbone interact. energy: -0.184 local terms energy: -147.528981 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -485.173702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.173702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.660909 (E_RNA) where: Base-Base interactions energy: -349.997 where: short stacking energy: -132.515 Base-Backbone interact. energy: -0.945 local terms energy: -138.718115 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -505.255912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.255912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.195652 (E_RNA) where: Base-Base interactions energy: -369.866 where: short stacking energy: -137.815 Base-Backbone interact. energy: 1.023 local terms energy: -139.353157 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 2.940 (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: 35 Temperature: 1.250000 Total energy: -408.740388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.740388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.536871 (E_RNA) where: Base-Base interactions energy: -290.205 where: short stacking energy: -106.431 Base-Backbone interact. energy: 2.367 local terms energy: -128.699804 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -29.141 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -399.031334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.031334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.085854 (E_RNA) where: Base-Base interactions energy: -289.315 where: short stacking energy: -89.160 Base-Backbone interact. energy: 2.016 local terms energy: -115.786475 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -421.538290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.538290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.622947 (E_RNA) where: Base-Base interactions energy: -307.120 where: short stacking energy: -107.704 Base-Backbone interact. energy: -1.485 local terms energy: -116.017016 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -569.817634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.817634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.093019 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -150.117 Base-Backbone interact. energy: -0.587 local terms energy: -152.120069 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -586.192834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.192834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.410163 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.002 local terms energy: -166.027063 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -543.846494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.846494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.087954 (E_RNA) where: Base-Base interactions energy: -388.771 where: short stacking energy: -137.505 Base-Backbone interact. energy: -0.467 local terms energy: -154.850652 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -504.552300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.552300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.400444 (E_RNA) where: Base-Base interactions energy: -367.495 where: short stacking energy: -132.742 Base-Backbone interact. energy: -0.292 local terms energy: -142.613723 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -36.652 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -494.498513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.498513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.916853 (E_RNA) where: Base-Base interactions energy: -360.900 where: short stacking energy: -134.944 Base-Backbone interact. energy: -0.252 local terms energy: -138.764499 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -490.021187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.021187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.695587 (E_RNA) where: Base-Base interactions energy: -362.066 where: short stacking energy: -136.714 Base-Backbone interact. energy: -0.511 local terms energy: -131.118695 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -500.428636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.428636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.527062 (E_RNA) where: Base-Base interactions energy: -357.486 where: short stacking energy: -131.163 Base-Backbone interact. energy: 0.025 local terms energy: -145.065694 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -40.199 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: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -406.795387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.795387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.363228 (E_RNA) where: Base-Base interactions energy: -296.863 where: short stacking energy: -110.699 Base-Backbone interact. energy: -0.887 local terms energy: -114.613552 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 5.568 (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: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -389.064198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.064198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.131697 (E_RNA) where: Base-Base interactions energy: -287.722 where: short stacking energy: -93.835 Base-Backbone interact. energy: 0.068 local terms energy: -106.477929 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 5.067 (S_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: -431.440564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.440564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.876937 (E_RNA) where: Base-Base interactions energy: -334.561 where: short stacking energy: -119.277 Base-Backbone interact. energy: 0.073 local terms energy: -108.388423 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 11.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -575.197122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.197122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.523673 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -150.743 Base-Backbone interact. energy: -0.536 local terms energy: -161.015856 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -575.571180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.571180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.849838 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.004 local terms energy: -150.330477 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -525.415851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.415851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.349473 (E_RNA) where: Base-Base interactions energy: -384.441 where: short stacking energy: -139.409 Base-Backbone interact. energy: -1.125 local terms energy: -141.783719 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -34.781 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: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -518.542363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.542363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.098080 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -138.341 Base-Backbone interact. energy: -0.342 local terms energy: -133.461272 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -40.130 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: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -509.717644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.717644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.262642 (E_RNA) where: Base-Base interactions energy: -374.929 where: short stacking energy: -139.259 Base-Backbone interact. energy: -0.406 local terms energy: -139.927653 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -486.317200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.317200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.353374 (E_RNA) where: Base-Base interactions energy: -348.488 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.263 local terms energy: -141.602613 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 4.036 (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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -481.982044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.982044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.200053 (E_RNA) where: Base-Base interactions energy: -362.502 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.268 local terms energy: -123.429938 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -408.247029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.247029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.823167 (E_RNA) where: Base-Base interactions energy: -300.144 where: short stacking energy: -103.473 Base-Backbone interact. energy: -0.324 local terms energy: -113.355633 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 5.576 (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: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -388.558216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.558216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.744923 (E_RNA) where: Base-Base interactions energy: -289.119 where: short stacking energy: -86.037 Base-Backbone interact. energy: -0.327 local terms energy: -107.299098 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -427.968131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.968131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.952956 (E_RNA) where: Base-Base interactions energy: -313.161 where: short stacking energy: -109.038 Base-Backbone interact. energy: -1.962 local terms energy: -116.829464 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -28.711 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: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -594.423467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.423467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.698248 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.045 local terms energy: -158.030713 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -572.129305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.457495 (E_RNA) where: Base-Base interactions energy: -415.507 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.629 local terms energy: -156.321939 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -527.915788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.915788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.661819 (E_RNA) where: Base-Base interactions energy: -387.409 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.866 local terms energy: -140.387163 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -37.213 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -512.508198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.508198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.671601 (E_RNA) where: Base-Base interactions energy: -363.069 where: short stacking energy: -138.211 Base-Backbone interact. energy: -0.228 local terms energy: -152.374505 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -509.244788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.244788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.278762 (E_RNA) where: Base-Base interactions energy: -367.139 where: short stacking energy: -137.365 Base-Backbone interact. energy: 1.151 local terms energy: -147.291096 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -496.573334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.573334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.898343 (E_RNA) where: Base-Base interactions energy: -365.444 where: short stacking energy: -138.375 Base-Backbone interact. energy: -0.174 local terms energy: -137.280157 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 6.325 (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: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -417.643032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.643032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.027290 (E_RNA) where: Base-Base interactions energy: -304.522 where: short stacking energy: -108.997 Base-Backbone interact. energy: -0.234 local terms energy: -118.271396 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -500.126995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.126995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.384861 (E_RNA) where: Base-Base interactions energy: -382.989 where: short stacking energy: -144.464 Base-Backbone interact. energy: -0.033 local terms energy: -121.363023 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -403.131579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.131579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.611194 (E_RNA) where: Base-Base interactions energy: -288.480 where: short stacking energy: -105.070 Base-Backbone interact. energy: 1.252 local terms energy: -118.382889 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -28.270 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: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -348.009320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.009320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.835976 (E_RNA) where: Base-Base interactions energy: -246.940 where: short stacking energy: -76.876 Base-Backbone interact. energy: -0.118 local terms energy: -107.777369 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -598.227612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.418603 (E_RNA) where: Base-Base interactions energy: -431.483 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.002 local terms energy: -166.933781 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -562.539083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.539083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.499696 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.676 local terms energy: -149.196751 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -527.541476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.541476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.911488 (E_RNA) where: Base-Base interactions energy: -384.980 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.618 local terms energy: -142.313824 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -519.895278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.895278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.181749 (E_RNA) where: Base-Base interactions energy: -381.399 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.910 local terms energy: -137.873290 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -510.999610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.999610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.152802 (E_RNA) where: Base-Base interactions energy: -364.959 where: short stacking energy: -135.442 Base-Backbone interact. energy: -1.750 local terms energy: -147.444154 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -493.043085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.043085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.353221 (E_RNA) where: Base-Base interactions energy: -362.906 where: short stacking energy: -132.304 Base-Backbone interact. energy: -0.293 local terms energy: -138.153778 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 8.310 (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: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -408.474460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.474460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.527843 (E_RNA) where: Base-Base interactions energy: -287.015 where: short stacking energy: -103.582 Base-Backbone interact. energy: -0.184 local terms energy: -127.329556 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 6.053 (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: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -487.581635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.581635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.554907 (E_RNA) where: Base-Base interactions energy: -372.249 where: short stacking energy: -146.026 Base-Backbone interact. energy: -0.862 local terms energy: -124.443489 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 9.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -425.702536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.702536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.722193 (E_RNA) where: Base-Base interactions energy: -331.417 where: short stacking energy: -128.038 Base-Backbone interact. energy: 1.178 local terms energy: -102.483195 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -352.281556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.281556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.106748 (E_RNA) where: Base-Base interactions energy: -266.467 where: short stacking energy: -78.352 Base-Backbone interact. energy: -0.847 local terms energy: -94.792770 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -594.883088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.214693 (E_RNA) where: Base-Base interactions energy: -420.659 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.299 local terms energy: -174.256374 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -562.206665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.206665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.418422 (E_RNA) where: Base-Base interactions energy: -409.832 where: short stacking energy: -146.941 Base-Backbone interact. energy: -0.232 local terms energy: -152.354648 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -532.768558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.768558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.195278 (E_RNA) where: Base-Base interactions energy: -397.155 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.458 local terms energy: -135.582388 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -531.106755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.106755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.439923 (E_RNA) where: Base-Base interactions energy: -386.665 where: short stacking energy: -138.039 Base-Backbone interact. energy: -1.221 local terms energy: -143.553943 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -502.162184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.162184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.946064 (E_RNA) where: Base-Base interactions energy: -362.394 where: short stacking energy: -137.658 Base-Backbone interact. energy: 0.551 local terms energy: -148.103252 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 7.784 (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: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -479.196631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.196631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.429482 (E_RNA) where: Base-Base interactions energy: -365.389 where: short stacking energy: -138.414 Base-Backbone interact. energy: -0.543 local terms energy: -117.497394 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 4.233 (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: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -481.252344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.252344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.930504 (E_RNA) where: Base-Base interactions energy: -352.937 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.543 local terms energy: -134.450014 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 6.678 (S_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: 40 Temperature: 1.250000 Total energy: -402.295362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.295362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.216890 (E_RNA) where: Base-Base interactions energy: -287.074 where: short stacking energy: -111.342 Base-Backbone interact. energy: -0.130 local terms energy: -121.013145 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 5.922 (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: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -428.617356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.617356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.232846 (E_RNA) where: Base-Base interactions energy: -316.205 where: short stacking energy: -111.668 Base-Backbone interact. energy: 0.662 local terms energy: -116.689073 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -26.086 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: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -356.972711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.972711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.503037 (E_RNA) where: Base-Base interactions energy: -246.133 where: short stacking energy: -81.796 Base-Backbone interact. energy: -0.097 local terms energy: -121.273433 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 10.530 (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: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -597.005661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.212216 (E_RNA) where: Base-Base interactions energy: -432.545 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.170 local terms energy: -164.497526 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -565.816472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.816472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.034132 (E_RNA) where: Base-Base interactions energy: -412.952 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.296 local terms energy: -152.786388 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -530.179981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.179981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.392299 (E_RNA) where: Base-Base interactions energy: -385.070 where: short stacking energy: -142.187 Base-Backbone interact. energy: 0.454 local terms energy: -145.776391 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -525.740123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.740123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.352060 (E_RNA) where: Base-Base interactions energy: -381.294 where: short stacking energy: -143.878 Base-Backbone interact. energy: -0.527 local terms energy: -144.530756 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -500.226115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.226115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.845033 (E_RNA) where: Base-Base interactions energy: -366.126 where: short stacking energy: -137.758 Base-Backbone interact. energy: 0.375 local terms energy: -140.093662 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 5.619 (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: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -507.892878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.892878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.464297 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.667 local terms energy: -131.120864 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -482.033366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.033366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.976177 (E_RNA) where: Base-Base interactions energy: -356.950 where: short stacking energy: -125.436 Base-Backbone interact. energy: -1.185 local terms energy: -125.841887 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -42.292 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: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -434.920215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.920215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.667766 (E_RNA) where: Base-Base interactions energy: -329.890 where: short stacking energy: -115.202 Base-Backbone interact. energy: 0.063 local terms energy: -106.840966 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -28.880 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: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -406.525331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.525331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.689614 (E_RNA) where: Base-Base interactions energy: -296.784 where: short stacking energy: -107.100 Base-Backbone interact. energy: -0.845 local terms energy: -118.060654 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 9.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -373.858491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.858491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.084611 (E_RNA) where: Base-Base interactions energy: -283.838 where: short stacking energy: -112.187 Base-Backbone interact. energy: -0.703 local terms energy: -98.542705 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 9.226 (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: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -590.175561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.175561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.292135 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.006 local terms energy: -165.737095 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -564.158621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.158621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.860891 (E_RNA) where: Base-Base interactions energy: -406.308 where: short stacking energy: -155.285 Base-Backbone interact. energy: -0.402 local terms energy: -158.151023 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -539.578871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.578871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.814475 (E_RNA) where: Base-Base interactions energy: -389.216 where: short stacking energy: -143.858 Base-Backbone interact. energy: 0.324 local terms energy: -150.922546 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -522.274261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.274261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.456645 (E_RNA) where: Base-Base interactions energy: -393.328 where: short stacking energy: -140.667 Base-Backbone interact. energy: 1.337 local terms energy: -130.465938 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -520.732095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.732095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.990661 (E_RNA) where: Base-Base interactions energy: -380.257 where: short stacking energy: -137.947 Base-Backbone interact. energy: -1.116 local terms energy: -139.617527 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -509.532219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.532219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.681193 (E_RNA) where: Base-Base interactions energy: -379.185 where: short stacking energy: -137.040 Base-Backbone interact. energy: -0.210 local terms energy: -135.285404 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -484.629968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.629968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.025953 (E_RNA) where: Base-Base interactions energy: -351.704 where: short stacking energy: -135.886 Base-Backbone interact. energy: -0.642 local terms energy: -139.679994 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 7.396 (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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -431.173266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.173266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.298562 (E_RNA) where: Base-Base interactions energy: -302.903 where: short stacking energy: -109.059 Base-Backbone interact. energy: 0.131 local terms energy: -134.526747 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 6.125 (S_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: 42 Temperature: 1.300000 Total energy: -397.353711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.353711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.594809 (E_RNA) where: Base-Base interactions energy: -289.980 where: short stacking energy: -96.994 Base-Backbone interact. energy: -0.438 local terms energy: -115.176521 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -358.676827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.676827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.661169 (E_RNA) where: Base-Base interactions energy: -257.656 where: short stacking energy: -93.380 Base-Backbone interact. energy: 0.286 local terms energy: -108.541190 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -589.219852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.219852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.395606 (E_RNA) where: Base-Base interactions energy: -425.495 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.002 local terms energy: -163.898866 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -565.388744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.388744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610071 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.401 local terms energy: -149.766158 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -535.322437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.322437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.659988 (E_RNA) where: Base-Base interactions energy: -391.289 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.849 local terms energy: -143.522456 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -536.256102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.256102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.724795 (E_RNA) where: Base-Base interactions energy: -388.980 where: short stacking energy: -133.947 Base-Backbone interact. energy: -0.703 local terms energy: -147.041869 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -511.013088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.013088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.468995 (E_RNA) where: Base-Base interactions energy: -380.537 where: short stacking energy: -133.672 Base-Backbone interact. energy: 0.205 local terms energy: -131.136955 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -502.590971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.590971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.264549 (E_RNA) where: Base-Base interactions energy: -373.276 where: short stacking energy: -139.452 Base-Backbone interact. energy: -0.015 local terms energy: -134.973008 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -468.851258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.851258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.712576 (E_RNA) where: Base-Base interactions energy: -341.276 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.138 local terms energy: -134.299316 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 6.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -449.311792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.311792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.388501 (E_RNA) where: Base-Base interactions energy: -324.766 where: short stacking energy: -123.158 Base-Backbone interact. energy: 2.020 local terms energy: -137.642589 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 11.077 (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: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -396.578080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.578080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.386598 (E_RNA) where: Base-Base interactions energy: -283.057 where: short stacking energy: -96.822 Base-Backbone interact. energy: -0.446 local terms energy: -116.883221 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 3.809 (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: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -361.189499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.189499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.481492 (E_RNA) where: Base-Base interactions energy: -254.960 where: short stacking energy: -86.908 Base-Backbone interact. energy: 2.905 local terms energy: -121.426711 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 12.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -593.481956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.540795 (E_RNA) where: Base-Base interactions energy: -431.737 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.001 local terms energy: -161.803396 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -568.158406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.158406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706735 (E_RNA) where: Base-Base interactions energy: -411.283 where: short stacking energy: -152.792 Base-Backbone interact. energy: 0.536 local terms energy: -157.960226 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -45.325 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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -524.253133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.253133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.870026 (E_RNA) where: Base-Base interactions energy: -393.099 where: short stacking energy: -149.345 Base-Backbone interact. energy: -0.059 local terms energy: -136.712799 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -528.692246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.692246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.129439 (E_RNA) where: Base-Base interactions energy: -385.406 where: short stacking energy: -141.112 Base-Backbone interact. energy: 0.644 local terms energy: -144.367944 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -507.997132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.997132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.483481 (E_RNA) where: Base-Base interactions energy: -384.391 where: short stacking energy: -141.737 Base-Backbone interact. energy: 0.307 local terms energy: -124.398808 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -39.529 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: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -490.259269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.259269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.075280 (E_RNA) where: Base-Base interactions energy: -366.388 where: short stacking energy: -139.486 Base-Backbone interact. energy: 2.566 local terms energy: -133.253768 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 6.816 (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: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -475.843341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.843341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.955020 (E_RNA) where: Base-Base interactions energy: -343.785 where: short stacking energy: -134.797 Base-Backbone interact. energy: -0.501 local terms energy: -137.668742 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 6.112 (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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -447.602588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.602588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.977396 (E_RNA) where: Base-Base interactions energy: -325.415 where: short stacking energy: -110.645 Base-Backbone interact. energy: -0.322 local terms energy: -126.240584 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -32.665 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -398.151722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.151722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.788388 (E_RNA) where: Base-Base interactions energy: -303.111 where: short stacking energy: -105.370 Base-Backbone interact. energy: -1.287 local terms energy: -98.389727 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 4.637 (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: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -363.025471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.025471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.842483 (E_RNA) where: Base-Base interactions energy: -262.478 where: short stacking energy: -84.746 Base-Backbone interact. energy: -0.082 local terms energy: -112.395166 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 11.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -590.888816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.888816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.084514 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.005 local terms energy: -166.416589 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -563.502920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.502920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.629046 (E_RNA) where: Base-Base interactions energy: -417.638 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.447 local terms energy: -145.544510 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -531.742930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.742930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.247777 (E_RNA) where: Base-Base interactions energy: -397.226 where: short stacking energy: -148.477 Base-Backbone interact. energy: -1.595 local terms energy: -137.426507 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 4.505 (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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -502.133466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.133466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.802786 (E_RNA) where: Base-Base interactions energy: -374.178 where: short stacking energy: -140.039 Base-Backbone interact. energy: -0.246 local terms energy: -130.378976 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -528.934170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.934170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.168610 (E_RNA) where: Base-Base interactions energy: -384.656 where: short stacking energy: -135.624 Base-Backbone interact. energy: -0.314 local terms energy: -144.198404 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -486.600841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.600841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.625967 (E_RNA) where: Base-Base interactions energy: -346.087 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.444 local terms energy: -145.095262 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 5.025 (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: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -496.450554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.450554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.941175 (E_RNA) where: Base-Base interactions energy: -365.856 where: short stacking energy: -132.580 Base-Backbone interact. energy: -0.012 local terms energy: -133.073213 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -447.036224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.036224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.585227 (E_RNA) where: Base-Base interactions energy: -343.138 where: short stacking energy: -117.808 Base-Backbone interact. energy: 0.320 local terms energy: -110.034196 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -375.047224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.047224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.178084 (E_RNA) where: Base-Base interactions energy: -273.297 where: short stacking energy: -104.772 Base-Backbone interact. energy: -1.154 local terms energy: -106.727695 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 6.131 (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: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -366.217867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.217867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.027633 (E_RNA) where: Base-Base interactions energy: -261.044 where: short stacking energy: -105.634 Base-Backbone interact. energy: -0.501 local terms energy: -115.878375 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -588.456021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.456021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.940365 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.001 local terms energy: -162.215836 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.418 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: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -565.816955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.816955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.222895 (E_RNA) where: Base-Base interactions energy: -408.499 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.508 local terms energy: -157.215403 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -537.993669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.993669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.270413 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.254 local terms energy: -139.255617 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -516.412780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.412780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.047803 (E_RNA) where: Base-Base interactions energy: -381.215 where: short stacking energy: -142.545 Base-Backbone interact. energy: 0.245 local terms energy: -136.077997 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -528.444710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.444710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.765280 (E_RNA) where: Base-Base interactions energy: -393.445 where: short stacking energy: -137.063 Base-Backbone interact. energy: 5.613 local terms energy: -140.933471 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -486.259294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.259294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.835501 (E_RNA) where: Base-Base interactions energy: -356.819 where: short stacking energy: -136.161 Base-Backbone interact. energy: -1.014 local terms energy: -133.002635 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -479.875742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.875742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.137977 (E_RNA) where: Base-Base interactions energy: -357.197 where: short stacking energy: -130.569 Base-Backbone interact. energy: -0.431 local terms energy: -125.509712 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -38.847 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: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -440.308126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.308126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.488886 (E_RNA) where: Base-Base interactions energy: -316.206 where: short stacking energy: -106.043 Base-Backbone interact. energy: -0.180 local terms energy: -127.103469 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -428.425875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.425875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.205376 (E_RNA) where: Base-Base interactions energy: -311.757 where: short stacking energy: -113.151 Base-Backbone interact. energy: -0.327 local terms energy: -122.120667 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -365.027684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.027684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.648031 (E_RNA) where: Base-Base interactions energy: -271.434 where: short stacking energy: -99.050 Base-Backbone interact. energy: 2.018 local terms energy: -105.923061 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -590.386918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.386918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.598484 (E_RNA) where: Base-Base interactions energy: -430.444 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.005 local terms energy: -160.149576 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -574.447303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.447303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.568219 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.981 local terms energy: -151.373104 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -545.619178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.619178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.301193 (E_RNA) where: Base-Base interactions energy: -394.034 where: short stacking energy: -144.415 Base-Backbone interact. energy: -0.496 local terms energy: -151.770679 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -43.628 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -537.736015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.736015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.312973 (E_RNA) where: Base-Base interactions energy: -401.014 where: short stacking energy: -144.827 Base-Backbone interact. energy: 2.970 local terms energy: -140.269158 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -39.082 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: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -517.550542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.550542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.200517 (E_RNA) where: Base-Base interactions energy: -372.058 where: short stacking energy: -134.278 Base-Backbone interact. energy: 0.480 local terms energy: -146.622448 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -486.788174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.788174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.478055 (E_RNA) where: Base-Base interactions energy: -346.736 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.367 local terms energy: -144.374932 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -480.524376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.524376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.297080 (E_RNA) where: Base-Base interactions energy: -350.730 where: short stacking energy: -126.289 Base-Backbone interact. energy: 1.577 local terms energy: -134.144584 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -411.740831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.740831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.776749 (E_RNA) where: Base-Base interactions energy: -306.581 where: short stacking energy: -110.042 Base-Backbone interact. energy: 4.179 local terms energy: -113.374856 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 4.036 (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: 47 Temperature: 1.300000 Total energy: -441.673065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.673065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.555282 (E_RNA) where: Base-Base interactions energy: -331.089 where: short stacking energy: -114.119 Base-Backbone interact. energy: -0.716 local terms energy: -116.750269 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -366.953379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.953379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.761525 (E_RNA) where: Base-Base interactions energy: -261.396 where: short stacking energy: -89.816 Base-Backbone interact. energy: -0.146 local terms energy: -109.219678 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -589.548816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.548816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.775677 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.005 local terms energy: -158.849069 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -567.038600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.038600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.197639 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.482 local terms energy: -152.348954 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -547.672387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.672387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.422440 (E_RNA) where: Base-Base interactions energy: -404.422 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.701 local terms energy: -145.298638 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -519.478660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.478660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.912406 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -138.745 Base-Backbone interact. energy: -0.067 local terms energy: -128.277552 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -503.059812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.059812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.773901 (E_RNA) where: Base-Base interactions energy: -375.120 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.155 local terms energy: -131.499247 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -510.701711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.701711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.238852 (E_RNA) where: Base-Base interactions energy: -368.686 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.468 local terms energy: -142.085448 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -37.566 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: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -489.820152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.820152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.398058 (E_RNA) where: Base-Base interactions energy: -356.015 where: short stacking energy: -128.004 Base-Backbone interact. energy: -0.023 local terms energy: -136.359221 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -34.989 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: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -405.249117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.249117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.107282 (E_RNA) where: Base-Base interactions energy: -298.308 where: short stacking energy: -101.608 Base-Backbone interact. energy: 0.994 local terms energy: -113.793537 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -443.475746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.475746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.119224 (E_RNA) where: Base-Base interactions energy: -308.892 where: short stacking energy: -116.525 Base-Backbone interact. energy: -0.388 local terms energy: -137.839538 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 3.643 (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: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -360.061932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.061932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.370728 (E_RNA) where: Base-Base interactions energy: -256.657 where: short stacking energy: -99.293 Base-Backbone interact. energy: -0.757 local terms energy: -111.956322 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 9.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -590.238451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.238451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.361974 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.001 local terms energy: -159.397523 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -542.823056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.823056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.682289 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.467 local terms energy: -144.045720 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -42.122 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: 49 Temperature: 1.000000 Total energy: -554.287144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.287144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.652862 (E_RNA) where: Base-Base interactions energy: -405.128 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.536 local terms energy: -149.286128 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -510.171483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.171483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.993342 (E_RNA) where: Base-Base interactions energy: -366.443 where: short stacking energy: -138.166 Base-Backbone interact. energy: -0.476 local terms energy: -144.074743 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -515.216855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.216855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.221671 (E_RNA) where: Base-Base interactions energy: -377.214 where: short stacking energy: -134.105 Base-Backbone interact. energy: -0.445 local terms energy: -139.563575 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -494.210063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.210063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.949883 (E_RNA) where: Base-Base interactions energy: -363.804 where: short stacking energy: -131.608 Base-Backbone interact. energy: 1.376 local terms energy: -132.522130 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -35.719 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: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -499.429129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.429129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.445089 (E_RNA) where: Base-Base interactions energy: -367.340 where: short stacking energy: -132.376 Base-Backbone interact. energy: 0.484 local terms energy: -134.589042 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -41.871 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: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -421.964325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.964325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.536299 (E_RNA) where: Base-Base interactions energy: -315.558 where: short stacking energy: -110.526 Base-Backbone interact. energy: 2.001 local terms energy: -110.979569 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -28.234 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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -445.658322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.658322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.193320 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -120.044 Base-Backbone interact. energy: 6.667 local terms energy: -112.818525 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -30.594 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: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -387.881979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.881979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.829247 (E_RNA) where: Base-Base interactions energy: -285.895 where: short stacking energy: -103.799 Base-Backbone interact. energy: 1.912 local terms energy: -113.846033 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 9.947 (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: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -597.735549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.735549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.047080 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.002 local terms energy: -162.865062 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -565.034586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.034586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.777465 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.753 local terms energy: -156.596177 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -557.633322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.633322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.061179 (E_RNA) where: Base-Base interactions energy: -396.330 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.406 local terms energy: -161.566169 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -491.193855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.193855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.446092 (E_RNA) where: Base-Base interactions energy: -353.522 where: short stacking energy: -130.900 Base-Backbone interact. energy: -1.170 local terms energy: -141.754194 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -527.263176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.263176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.494823 (E_RNA) where: Base-Base interactions energy: -390.707 where: short stacking energy: -144.973 Base-Backbone interact. energy: -1.178 local terms energy: -135.610145 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -483.335368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.335368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.179464 (E_RNA) where: Base-Base interactions energy: -353.773 where: short stacking energy: -125.348 Base-Backbone interact. energy: 0.018 local terms energy: -130.424241 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -500.590638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.590638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.137330 (E_RNA) where: Base-Base interactions energy: -373.763 where: short stacking energy: -143.482 Base-Backbone interact. energy: 3.183 local terms energy: -130.557938 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -410.045712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.045712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.443216 (E_RNA) where: Base-Base interactions energy: -310.468 where: short stacking energy: -104.928 Base-Backbone interact. energy: 1.328 local terms energy: -105.783966 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -444.047559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.047559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.312086 (E_RNA) where: Base-Base interactions energy: -322.842 where: short stacking energy: -118.658 Base-Backbone interact. energy: 2.112 local terms energy: -126.582360 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -35.603 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: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -395.547239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.547239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.116201 (E_RNA) where: Base-Base interactions energy: -302.129 where: short stacking energy: -102.997 Base-Backbone interact. energy: -0.586 local terms energy: -99.401375 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 6.569 (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: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -600.440364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783591 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.588 local terms energy: -166.358413 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -559.111216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.111216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.773606 (E_RNA) where: Base-Base interactions energy: -400.353 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.481 local terms energy: -160.939172 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -46.129 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: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -555.389331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.389331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.818441 (E_RNA) where: Base-Base interactions energy: -403.656 where: short stacking energy: -144.457 Base-Backbone interact. energy: -0.678 local terms energy: -151.484730 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -528.665889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.665889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.208338 (E_RNA) where: Base-Base interactions energy: -390.253 where: short stacking energy: -145.702 Base-Backbone interact. energy: 2.658 local terms energy: -141.613817 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -504.573205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.573205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.020348 (E_RNA) where: Base-Base interactions energy: -368.084 where: short stacking energy: -129.290 Base-Backbone interact. energy: -0.397 local terms energy: -139.539975 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -39.168 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -515.829162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.829162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.467590 (E_RNA) where: Base-Base interactions energy: -381.800 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.955 local terms energy: -133.712358 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -490.030428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.030428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.256470 (E_RNA) where: Base-Base interactions energy: -363.314 where: short stacking energy: -136.263 Base-Backbone interact. energy: -0.334 local terms energy: -127.608828 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -36.516 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: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -451.552309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.552309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.243455 (E_RNA) where: Base-Base interactions energy: -334.072 where: short stacking energy: -120.844 Base-Backbone interact. energy: -0.108 local terms energy: -122.064091 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 4.691 (S_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: 51 Temperature: 1.300000 Total energy: -402.436597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.436597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.040719 (E_RNA) where: Base-Base interactions energy: -299.391 where: short stacking energy: -107.764 Base-Backbone interact. energy: -0.685 local terms energy: -111.964492 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 9.604 (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: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -388.333183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.333183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.887691 (E_RNA) where: Base-Base interactions energy: -303.267 where: short stacking energy: -103.571 Base-Backbone interact. energy: 1.408 local terms energy: -89.028851 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -558.534756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.534756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.146666 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -154.787 Base-Backbone interact. energy: -1.977 local terms energy: -148.146247 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -579.755182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.755182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.951242 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -160.757 Base-Backbone interact. energy: 0.360 local terms energy: -160.111651 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -576.969263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.969263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.623553 (E_RNA) where: Base-Base interactions energy: -420.371 where: short stacking energy: -155.291 Base-Backbone interact. energy: -0.280 local terms energy: -157.673711 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -521.350989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.350989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.700521 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -137.375 Base-Backbone interact. energy: 3.620 local terms energy: -139.417169 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -534.086509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.086509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.228720 (E_RNA) where: Base-Base interactions energy: -394.448 where: short stacking energy: -144.214 Base-Backbone interact. energy: 0.190 local terms energy: -139.970771 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -483.879030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.879030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.955851 (E_RNA) where: Base-Base interactions energy: -354.750 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.139 local terms energy: -131.066248 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -493.323843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.323843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.060419 (E_RNA) where: Base-Base interactions energy: -365.570 where: short stacking energy: -130.781 Base-Backbone interact. energy: -0.166 local terms energy: -128.324825 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -35.364 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: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -486.491942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.491942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.928051 (E_RNA) where: Base-Base interactions energy: -345.904 where: short stacking energy: -125.178 Base-Backbone interact. energy: 0.052 local terms energy: -144.076097 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 3.436 (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: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -414.993574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.993574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.510152 (E_RNA) where: Base-Base interactions energy: -303.119 where: short stacking energy: -109.034 Base-Backbone interact. energy: -0.428 local terms energy: -116.963113 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -26.739 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: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -400.435336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.435336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.465920 (E_RNA) where: Base-Base interactions energy: -298.806 where: short stacking energy: -102.724 Base-Backbone interact. energy: -0.905 local terms energy: -104.755352 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -28.245 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: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -569.895254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.895254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.191233 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -158.641 Base-Backbone interact. energy: 1.522 local terms energy: -159.125565 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -572.437474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.437474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623900 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.604 local terms energy: -162.575498 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -584.874410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.874410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.273923 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.001 local terms energy: -158.003702 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -538.388975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.388975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.692886 (E_RNA) where: Base-Base interactions energy: -387.248 where: short stacking energy: -139.989 Base-Backbone interact. energy: 0.701 local terms energy: -152.145849 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -508.436185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.436185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.870954 (E_RNA) where: Base-Base interactions energy: -373.125 where: short stacking energy: -141.448 Base-Backbone interact. energy: 1.584 local terms energy: -138.329877 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -38.311 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: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -493.433094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.433094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.467018 (E_RNA) where: Base-Base interactions energy: -377.882 where: short stacking energy: -140.839 Base-Backbone interact. energy: 1.288 local terms energy: -118.873018 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -39.539 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: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -479.462606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.462606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.435349 (E_RNA) where: Base-Base interactions energy: -355.031 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.190 local terms energy: -127.214598 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -470.245452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.245452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.116718 (E_RNA) where: Base-Base interactions energy: -360.953 where: short stacking energy: -133.473 Base-Backbone interact. energy: -1.425 local terms energy: -115.738574 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 7.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -395.087274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.087274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.188166 (E_RNA) where: Base-Base interactions energy: -289.329 where: short stacking energy: -94.776 Base-Backbone interact. energy: 7.189 local terms energy: -121.048130 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -417.051414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.051414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.582282 (E_RNA) where: Base-Base interactions energy: -313.882 where: short stacking energy: -107.731 Base-Backbone interact. energy: -0.563 local terms energy: -107.137366 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 4.531 (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: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -572.728722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.728722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.906514 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.217 local terms energy: -161.523731 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -566.510362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.510362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.557362 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.483 local terms energy: -154.067039 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -545.928422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.928422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.828480 (E_RNA) where: Base-Base interactions energy: -394.081 where: short stacking energy: -148.799 Base-Backbone interact. energy: 1.807 local terms energy: -154.554350 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -43.970 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -578.325689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.325689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.656359 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.002 local terms energy: -153.979242 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -515.589477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.589477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.556081 (E_RNA) where: Base-Base interactions energy: -397.515 where: short stacking energy: -145.821 Base-Backbone interact. energy: 6.194 local terms energy: -125.235377 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.967 (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: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -502.569130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.569130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.073250 (E_RNA) where: Base-Base interactions energy: -370.946 where: short stacking energy: -129.501 Base-Backbone interact. energy: -0.534 local terms energy: -132.593382 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -38.112 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: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -481.274766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.274766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.149042 (E_RNA) where: Base-Base interactions energy: -357.364 where: short stacking energy: -126.946 Base-Backbone interact. energy: -0.119 local terms energy: -126.666084 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -481.760728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.760728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.507699 (E_RNA) where: Base-Base interactions energy: -350.568 where: short stacking energy: -127.008 Base-Backbone interact. energy: 1.134 local terms energy: -134.073677 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -37.877 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: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -413.924894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.924894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.680842 (E_RNA) where: Base-Base interactions energy: -311.967 where: short stacking energy: -111.809 Base-Backbone interact. energy: 0.908 local terms energy: -111.621227 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 8.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -407.989714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.989714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.021498 (E_RNA) where: Base-Base interactions energy: -311.621 where: short stacking energy: -108.289 Base-Backbone interact. energy: 0.271 local terms energy: -100.671758 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -575.247801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.591884 (E_RNA) where: Base-Base interactions energy: -409.675 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.196 local terms energy: -165.720591 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -46.168 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -568.081488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.081488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.172823 (E_RNA) where: Base-Base interactions energy: -409.927 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.455 local terms energy: -158.552243 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -546.043246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.099034 (E_RNA) where: Base-Base interactions energy: -404.991 where: short stacking energy: -152.995 Base-Backbone interact. energy: 2.330 local terms energy: -144.438925 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -576.326979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.326979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231957 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.001 local terms energy: -154.837908 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -48.885 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: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -531.007735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.007735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.816552 (E_RNA) where: Base-Base interactions energy: -393.702 where: short stacking energy: -145.237 Base-Backbone interact. energy: -1.054 local terms energy: -138.060417 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -39.353 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: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -488.777648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.777648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.672774 (E_RNA) where: Base-Base interactions energy: -352.716 where: short stacking energy: -128.672 Base-Backbone interact. energy: 0.166 local terms energy: -138.122896 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -36.178 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: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -482.531427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.531427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.135090 (E_RNA) where: Base-Base interactions energy: -357.212 where: short stacking energy: -129.016 Base-Backbone interact. energy: -0.062 local terms energy: -125.861274 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.271 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: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -470.805059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.805059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.949907 (E_RNA) where: Base-Base interactions energy: -350.133 where: short stacking energy: -122.516 Base-Backbone interact. energy: -0.108 local terms energy: -123.713893 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -412.224652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.224652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.288996 (E_RNA) where: Base-Base interactions energy: -298.132 where: short stacking energy: -109.853 Base-Backbone interact. energy: 1.069 local terms energy: -120.700709 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -399.485695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.485695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.786971 (E_RNA) where: Base-Base interactions energy: -291.726 where: short stacking energy: -110.660 Base-Backbone interact. energy: 3.069 local terms energy: -118.129503 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -572.685585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.685585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.817542 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.450 local terms energy: -151.141894 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -564.908990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.908990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110519 (E_RNA) where: Base-Base interactions energy: -410.590 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.367 local terms energy: -154.411158 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -570.852673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.852673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542106 (E_RNA) where: Base-Base interactions energy: -408.966 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.010 local terms energy: -162.566177 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -532.652776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.652776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.173788 (E_RNA) where: Base-Base interactions energy: -382.553 where: short stacking energy: -148.566 Base-Backbone interact. energy: -0.743 local terms energy: -149.878382 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -524.116960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.116960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.565975 (E_RNA) where: Base-Base interactions energy: -387.350 where: short stacking energy: -133.949 Base-Backbone interact. energy: -0.952 local terms energy: -136.264295 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -495.324305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.324305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.368450 (E_RNA) where: Base-Base interactions energy: -378.308 where: short stacking energy: -139.293 Base-Backbone interact. energy: -0.111 local terms energy: -119.948911 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -491.760678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.760678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.886417 (E_RNA) where: Base-Base interactions energy: -354.787 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.219 local terms energy: -138.880204 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -485.893127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.893127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.488285 (E_RNA) where: Base-Base interactions energy: -367.344 where: short stacking energy: -137.183 Base-Backbone interact. energy: -0.137 local terms energy: -121.007249 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -422.518076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.518076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.753597 (E_RNA) where: Base-Base interactions energy: -315.385 where: short stacking energy: -112.736 Base-Backbone interact. energy: 2.775 local terms energy: -112.143200 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -24.968 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: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -382.712886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.712886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.572605 (E_RNA) where: Base-Base interactions energy: -294.634 where: short stacking energy: -100.715 Base-Backbone interact. energy: 0.939 local terms energy: -93.697327 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -580.541266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.541266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.593146 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.453 local terms energy: -157.595929 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -559.276240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.276240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.821718 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.164 local terms energy: -152.359310 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -45.274 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: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -587.061968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.061968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.437944 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.974286 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -521.522988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.522988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.016175 (E_RNA) where: Base-Base interactions energy: -378.169 where: short stacking energy: -145.152 Base-Backbone interact. energy: -1.908 local terms energy: -141.939019 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -517.355960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.355960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.348427 (E_RNA) where: Base-Base interactions energy: -378.339 where: short stacking energy: -143.599 Base-Backbone interact. energy: 0.703 local terms energy: -140.712096 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -39.474 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: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -508.117249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.117249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.395318 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -138.423 Base-Backbone interact. energy: 0.640 local terms energy: -130.691660 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -490.372207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.372207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.241816 (E_RNA) where: Base-Base interactions energy: -372.657 where: short stacking energy: -135.601 Base-Backbone interact. energy: -0.379 local terms energy: -122.205541 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 4.870 (S_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: 57 Temperature: 1.250000 Total energy: -484.049133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.049133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.080962 (E_RNA) where: Base-Base interactions energy: -356.468 where: short stacking energy: -128.374 Base-Backbone interact. energy: -0.537 local terms energy: -130.075312 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -415.818990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.818990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.757122 (E_RNA) where: Base-Base interactions energy: -306.066 where: short stacking energy: -107.536 Base-Backbone interact. energy: -0.979 local terms energy: -112.712538 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -28.182 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: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -390.145629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.145629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.893222 (E_RNA) where: Base-Base interactions energy: -303.893 where: short stacking energy: -103.954 Base-Backbone interact. energy: 2.933 local terms energy: -96.282663 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -568.591642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.591642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.910837 (E_RNA) where: Base-Base interactions energy: -413.660 where: short stacking energy: -154.169 Base-Backbone interact. energy: -0.286 local terms energy: -154.964877 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -43.058 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: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -578.659267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.659267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.773594 (E_RNA) where: Base-Base interactions energy: -421.721 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.608 local terms energy: -156.445051 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -583.890869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.890869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.058306 (E_RNA) where: Base-Base interactions energy: -421.550 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.280 local terms energy: -162.227886 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -525.584521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.584521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.990902 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -152.769 Base-Backbone interact. energy: 1.222 local terms energy: -134.790313 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -38.338 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: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -518.686051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.686051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.082988 (E_RNA) where: Base-Base interactions energy: -380.519 where: short stacking energy: -134.415 Base-Backbone interact. energy: -0.309 local terms energy: -140.255608 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -36.292 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -517.737583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.737583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.374468 (E_RNA) where: Base-Base interactions energy: -378.110 where: short stacking energy: -143.911 Base-Backbone interact. energy: 0.561 local terms energy: -140.826041 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -40.864 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: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -503.143815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.143815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.796930 (E_RNA) where: Base-Base interactions energy: -371.753 where: short stacking energy: -127.829 Base-Backbone interact. energy: 0.169 local terms energy: -132.263984 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -492.878319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.878319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.796553 (E_RNA) where: Base-Base interactions energy: -365.504 where: short stacking energy: -136.955 Base-Backbone interact. energy: -0.270 local terms energy: -132.022643 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 4.918 (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: 58 Temperature: 1.300000 Total energy: -413.896534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.896534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.296930 (E_RNA) where: Base-Base interactions energy: -316.714 where: short stacking energy: -105.601 Base-Backbone interact. energy: 1.278 local terms energy: -100.861171 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -22.143 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: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -383.971681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.971681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.496458 (E_RNA) where: Base-Base interactions energy: -287.544 where: short stacking energy: -98.722 Base-Backbone interact. energy: 1.044 local terms energy: -103.316676 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -577.961063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.335156 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.287 local terms energy: -153.247752 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -583.178893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.178893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.328695 (E_RNA) where: Base-Base interactions energy: -420.844 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.574 local terms energy: -161.910812 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -561.057756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.057756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.262927 (E_RNA) where: Base-Base interactions energy: -406.465 where: short stacking energy: -150.767 Base-Backbone interact. energy: -0.470 local terms energy: -154.372809 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -533.718116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.718116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.279085 (E_RNA) where: Base-Base interactions energy: -388.586 where: short stacking energy: -135.127 Base-Backbone interact. energy: 0.780 local terms energy: -146.474042 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -511.491961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.491961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.148072 (E_RNA) where: Base-Base interactions energy: -375.282 where: short stacking energy: -132.301 Base-Backbone interact. energy: -1.331 local terms energy: -135.535021 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -35.248 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: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -508.152556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.152556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.372854 (E_RNA) where: Base-Base interactions energy: -369.765 where: short stacking energy: -133.080 Base-Backbone interact. energy: 0.500 local terms energy: -142.108052 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -523.348398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.348398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.276793 (E_RNA) where: Base-Base interactions energy: -381.524 where: short stacking energy: -143.385 Base-Backbone interact. energy: -0.240 local terms energy: -143.188807 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -477.231525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.231525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.041927 (E_RNA) where: Base-Base interactions energy: -353.789 where: short stacking energy: -128.744 Base-Backbone interact. energy: 1.012 local terms energy: -126.265792 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -40.308 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: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -409.318333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.318333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.209773 (E_RNA) where: Base-Base interactions energy: -311.352 where: short stacking energy: -107.855 Base-Backbone interact. energy: 10.133 local terms energy: -112.990949 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 4.891 (S_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: 59 Temperature: 1.350000 Total energy: -377.523781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.523781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.332369 (E_RNA) where: Base-Base interactions energy: -279.407 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.665 local terms energy: -101.260339 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -573.102948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.102948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.591910 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.374 local terms energy: -157.900152 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -587.992080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.992080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.320336 (E_RNA) where: Base-Base interactions energy: -426.432 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.002 local terms energy: -161.886869 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.445 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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -556.985311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.985311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.295605 (E_RNA) where: Base-Base interactions energy: -412.772 where: short stacking energy: -151.655 Base-Backbone interact. energy: 2.875 local terms energy: -147.397844 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -45.165 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -524.578319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.578319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.867608 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -135.640 Base-Backbone interact. energy: -0.266 local terms energy: -143.775361 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -522.999576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.999576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.781495 (E_RNA) where: Base-Base interactions energy: -383.250 where: short stacking energy: -139.595 Base-Backbone interact. energy: 1.128 local terms energy: -143.659559 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -512.958875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.958875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.042794 (E_RNA) where: Base-Base interactions energy: -374.164 where: short stacking energy: -135.837 Base-Backbone interact. energy: 2.197 local terms energy: -142.075542 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -38.760 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: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -487.322445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.322445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.814290 (E_RNA) where: Base-Base interactions energy: -358.779 where: short stacking energy: -134.142 Base-Backbone interact. energy: -1.151 local terms energy: -131.884293 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -507.436879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.436879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.251828 (E_RNA) where: Base-Base interactions energy: -375.249 where: short stacking energy: -141.646 Base-Backbone interact. energy: -0.008 local terms energy: -137.032740 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -405.135401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.135401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.616204 (E_RNA) where: Base-Base interactions energy: -309.754 where: short stacking energy: -110.952 Base-Backbone interact. energy: 0.162 local terms energy: -100.119329 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -391.330508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.330508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.145985 (E_RNA) where: Base-Base interactions energy: -288.432 where: short stacking energy: -101.664 Base-Backbone interact. energy: 2.236 local terms energy: -110.949590 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -587.106230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.106230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.261267 (E_RNA) where: Base-Base interactions energy: -421.407 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.442 local terms energy: -165.412359 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -570.651508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.479350 (E_RNA) where: Base-Base interactions energy: -406.994 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.587 local terms energy: -164.487792 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -575.867661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.599484 (E_RNA) where: Base-Base interactions energy: -408.265 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.156 local terms energy: -168.177860 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.717 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: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -528.162791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.162791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.933224 (E_RNA) where: Base-Base interactions energy: -383.555 where: short stacking energy: -141.820 Base-Backbone interact. energy: -1.325 local terms energy: -146.607598 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -513.531331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.531331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.392925 (E_RNA) where: Base-Base interactions energy: -380.130 where: short stacking energy: -132.689 Base-Backbone interact. energy: 1.018 local terms energy: -135.281049 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -39.102 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -500.258046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.258046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.012035 (E_RNA) where: Base-Base interactions energy: -382.611 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.183 local terms energy: -119.217866 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -38.688 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: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -501.629445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.629445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.235485 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -132.406 Base-Backbone interact. energy: -0.932 local terms energy: -131.302931 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -38.248 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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -512.335994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.335994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.808932 (E_RNA) where: Base-Base interactions energy: -383.856 where: short stacking energy: -144.929 Base-Backbone interact. energy: 0.304 local terms energy: -129.404851 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -406.712654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.712654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.975681 (E_RNA) where: Base-Base interactions energy: -307.341 where: short stacking energy: -103.429 Base-Backbone interact. energy: 1.638 local terms energy: -106.734454 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -401.168734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.168734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.479664 (E_RNA) where: Base-Base interactions energy: -298.654 where: short stacking energy: -102.282 Base-Backbone interact. energy: 0.306 local terms energy: -107.955467 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -578.318011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.318011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.533644 (E_RNA) where: Base-Base interactions energy: -416.247 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.499 local terms energy: -162.725490 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -575.722317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.722317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.180713 (E_RNA) where: Base-Base interactions energy: -415.353 where: short stacking energy: -158.697 Base-Backbone interact. energy: -1.040 local terms energy: -159.788215 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -582.146771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.240741 (E_RNA) where: Base-Base interactions energy: -424.306 where: short stacking energy: -162.936 Base-Backbone interact. energy: 0.330 local terms energy: -158.264697 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -538.223291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.223291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.700394 (E_RNA) where: Base-Base interactions energy: -394.312 where: short stacking energy: -146.739 Base-Backbone interact. energy: -1.768 local terms energy: -145.007448 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -499.369114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.369114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.233191 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -145.971 Base-Backbone interact. energy: -0.813 local terms energy: -137.296559 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 9.864 (S_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: 62 Temperature: 1.150000 Total energy: -509.134627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.134627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.820726 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -137.515 Base-Backbone interact. energy: 2.162 local terms energy: -138.832408 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -41.744 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: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -499.509393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.509393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.792453 (E_RNA) where: Base-Base interactions energy: -374.743 where: short stacking energy: -136.472 Base-Backbone interact. energy: -0.135 local terms energy: -125.915043 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -37.309 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -499.237974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.237974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.092872 (E_RNA) where: Base-Base interactions energy: -372.171 where: short stacking energy: -131.340 Base-Backbone interact. energy: 0.173 local terms energy: -128.095091 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -37.229 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: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -397.819563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.819563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.010643 (E_RNA) where: Base-Base interactions energy: -293.409 where: short stacking energy: -106.227 Base-Backbone interact. energy: 3.012 local terms energy: -115.119209 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -409.794392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.794392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.184929 (E_RNA) where: Base-Base interactions energy: -302.532 where: short stacking energy: -102.640 Base-Backbone interact. energy: 2.471 local terms energy: -112.124540 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -26.258 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: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -564.978255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.188638 (E_RNA) where: Base-Base interactions energy: -414.057 where: short stacking energy: -158.733 Base-Backbone interact. energy: -0.375 local terms energy: -151.201989 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -591.981252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.981252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176398 (E_RNA) where: Base-Base interactions energy: -431.417 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.006 local terms energy: -160.753378 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -571.341597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.341597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.715555 (E_RNA) where: Base-Base interactions energy: -415.002 where: short stacking energy: -156.957 Base-Backbone interact. energy: 0.244 local terms energy: -156.957651 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -531.214505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.214505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.139740 (E_RNA) where: Base-Base interactions energy: -397.566 where: short stacking energy: -148.091 Base-Backbone interact. energy: 1.154 local terms energy: -137.297122 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -495.001916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.001916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.253710 (E_RNA) where: Base-Base interactions energy: -356.415 where: short stacking energy: -129.452 Base-Backbone interact. energy: -1.020 local terms energy: -141.819417 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -517.434781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.434781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.837851 (E_RNA) where: Base-Base interactions energy: -381.644 where: short stacking energy: -143.640 Base-Backbone interact. energy: 2.042 local terms energy: -138.235189 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -43.281 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: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -510.272269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.272269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.266517 (E_RNA) where: Base-Base interactions energy: -378.641 where: short stacking energy: -141.218 Base-Backbone interact. energy: -0.715 local terms energy: -131.910204 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -36.802 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -498.900534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.900534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.399311 (E_RNA) where: Base-Base interactions energy: -361.911 where: short stacking energy: -129.096 Base-Backbone interact. energy: 1.033 local terms energy: -139.520788 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -40.876 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: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -410.179683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.179683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.995437 (E_RNA) where: Base-Base interactions energy: -303.762 where: short stacking energy: -112.054 Base-Backbone interact. energy: 1.052 local terms energy: -112.284818 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. 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: -391.900163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.900163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.673970 (E_RNA) where: Base-Base interactions energy: -298.105 where: short stacking energy: -109.371 Base-Backbone interact. energy: 1.236 local terms energy: -98.805248 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -591.105479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.402492 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.122 local terms energy: -167.700080 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -557.007483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.007483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.237299 (E_RNA) where: Base-Base interactions energy: -405.160 where: short stacking energy: -148.654 Base-Backbone interact. energy: -0.363 local terms energy: -151.714022 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -568.790056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.059785 (E_RNA) where: Base-Base interactions energy: -412.474 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.274 local terms energy: -156.311555 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -44.767 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: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -544.189668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.189668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.748551 (E_RNA) where: Base-Base interactions energy: -397.277 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.858 local terms energy: -147.708940 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -530.281505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.281505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.838577 (E_RNA) where: Base-Base interactions energy: -381.125 where: short stacking energy: -137.864 Base-Backbone interact. energy: -0.070 local terms energy: -149.643462 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -488.902967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.902967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.231993 (E_RNA) where: Base-Base interactions energy: -374.364 where: short stacking energy: -144.624 Base-Backbone interact. energy: 0.411 local terms energy: -121.278581 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 6.329 (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: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -511.741201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.741201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.076102 (E_RNA) where: Base-Base interactions energy: -382.642 where: short stacking energy: -135.017 Base-Backbone interact. energy: 0.952 local terms energy: -130.385631 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -486.511882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.511882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.882391 (E_RNA) where: Base-Base interactions energy: -359.407 where: short stacking energy: -127.066 Base-Backbone interact. energy: -1.418 local terms energy: -128.057423 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -38.084 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: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -390.817887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.817887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.785005 (E_RNA) where: Base-Base interactions energy: -296.537 where: short stacking energy: -105.941 Base-Backbone interact. energy: 0.083 local terms energy: -100.330754 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 5.967 (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: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -381.232664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.232664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.014114 (E_RNA) where: Base-Base interactions energy: -289.736 where: short stacking energy: -102.446 Base-Backbone interact. energy: 6.733 local terms energy: -102.538883 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -595.198286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.198286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.483074 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.003 local terms energy: -169.416044 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -573.932605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.932605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.066769 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.338 local terms energy: -154.018177 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -564.338247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.338247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.692422 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.160 local terms energy: -153.343781 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -533.932799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.932799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.703816 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -143.001 Base-Backbone interact. energy: 0.036 local terms energy: -153.475529 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -42.670 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: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -518.743663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.743663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.341643 (E_RNA) where: Base-Base interactions energy: -382.011 where: short stacking energy: -135.845 Base-Backbone interact. energy: -0.394 local terms energy: -137.120031 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -506.025674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.025674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.434227 (E_RNA) where: Base-Base interactions energy: -378.834 where: short stacking energy: -136.437 Base-Backbone interact. energy: -1.100 local terms energy: -126.499545 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -36.977 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -469.459471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.459471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.023881 (E_RNA) where: Base-Base interactions energy: -342.164 where: short stacking energy: -122.879 Base-Backbone interact. energy: 0.131 local terms energy: -130.991706 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 3.564 (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: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -423.334231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.334231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.676058 (E_RNA) where: Base-Base interactions energy: -325.574 where: short stacking energy: -112.530 Base-Backbone interact. energy: 9.406 local terms energy: -109.507379 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -31.009 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: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -491.570189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.570189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.656407 (E_RNA) where: Base-Base interactions energy: -354.589 where: short stacking energy: -133.885 Base-Backbone interact. energy: 0.415 local terms energy: -141.481953 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -397.707252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.707252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.424865 (E_RNA) where: Base-Base interactions energy: -310.645 where: short stacking energy: -102.955 Base-Backbone interact. energy: -0.327 local terms energy: -89.452419 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -23.520 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: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -588.131429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.131429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.301969 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.002 local terms energy: -163.874109 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -570.481745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.481745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.652715 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.230 local terms energy: -150.627270 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -561.081133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.081133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.246159 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.267 local terms energy: -151.752396 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -539.370098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.370098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.697130 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.054 local terms energy: -154.032192 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -530.143645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.143645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.693535 (E_RNA) where: Base-Base interactions energy: -389.385 where: short stacking energy: -144.541 Base-Backbone interact. energy: -1.626 local terms energy: -144.705112 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -501.891021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.891021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.971021 (E_RNA) where: Base-Base interactions energy: -356.206 where: short stacking energy: -131.910 Base-Backbone interact. energy: -0.679 local terms energy: -148.085884 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -479.245894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.245894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.814462 (E_RNA) where: Base-Base interactions energy: -362.131 where: short stacking energy: -131.013 Base-Backbone interact. energy: -0.326 local terms energy: -119.599444 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -424.708046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.708046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.551586 (E_RNA) where: Base-Base interactions energy: -327.236 where: short stacking energy: -114.517 Base-Backbone interact. energy: 7.499 local terms energy: -106.814293 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -21.592 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: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -492.134719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.134719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.286528 (E_RNA) where: Base-Base interactions energy: -370.496 where: short stacking energy: -136.214 Base-Backbone interact. energy: 2.016 local terms energy: -126.806558 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -375.012135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.012135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.196205 (E_RNA) where: Base-Base interactions energy: -283.796 where: short stacking energy: -104.450 Base-Backbone interact. energy: 0.038 local terms energy: -100.437310 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 9.184 (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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -597.462319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.462319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.727007 (E_RNA) where: Base-Base interactions energy: -428.442 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.001 local terms energy: -169.284341 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -566.177712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.177712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.496310 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.140 local terms energy: -152.177617 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -45.964 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: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -569.414867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.414867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.934314 (E_RNA) where: Base-Base interactions energy: -415.261 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.564 local terms energy: -154.109343 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -532.183337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.183337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.642407 (E_RNA) where: Base-Base interactions energy: -390.479 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.047 local terms energy: -142.116297 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -42.054 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: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -516.595429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.595429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.629756 (E_RNA) where: Base-Base interactions energy: -389.116 where: short stacking energy: -138.544 Base-Backbone interact. energy: -0.589 local terms energy: -130.451474 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -490.746957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.746957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.194199 (E_RNA) where: Base-Base interactions energy: -371.207 where: short stacking energy: -133.067 Base-Backbone interact. energy: -0.114 local terms energy: -120.872930 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -37.564 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: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -504.644318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.644318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.984433 (E_RNA) where: Base-Base interactions energy: -360.449 where: short stacking energy: -124.643 Base-Backbone interact. energy: 0.828 local terms energy: -147.364175 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -482.280751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.280751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.030408 (E_RNA) where: Base-Base interactions energy: -345.070 where: short stacking energy: -122.168 Base-Backbone interact. energy: -0.082 local terms energy: -139.878732 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -395.745672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.745672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.663733 (E_RNA) where: Base-Base interactions energy: -284.241 where: short stacking energy: -104.989 Base-Backbone interact. energy: -0.631 local terms energy: -121.792043 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -366.408058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.408058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.212896 (E_RNA) where: Base-Base interactions energy: -274.464 where: short stacking energy: -100.589 Base-Backbone interact. energy: -0.033 local terms energy: -103.716308 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 11.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -598.359231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.506829 (E_RNA) where: Base-Base interactions energy: -428.192 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.002 local terms energy: -170.567253 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -565.903123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.903123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.311561 (E_RNA) where: Base-Base interactions energy: -414.484 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.287 local terms energy: -151.540401 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -561.934974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.934974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.191664 (E_RNA) where: Base-Base interactions energy: -410.509 where: short stacking energy: -153.032 Base-Backbone interact. energy: 0.379 local terms energy: -152.061687 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -525.725596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.725596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.365751 (E_RNA) where: Base-Base interactions energy: -383.851 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.028 local terms energy: -142.486735 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -39.866 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: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -511.372841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.372841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.785899 (E_RNA) where: Base-Base interactions energy: -371.932 where: short stacking energy: -130.253 Base-Backbone interact. energy: 1.767 local terms energy: -142.855377 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -493.178158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.178158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.751377 (E_RNA) where: Base-Base interactions energy: -367.774 where: short stacking energy: -130.129 Base-Backbone interact. energy: -0.338 local terms energy: -126.638525 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -36.056 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: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -482.093198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.093198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.836049 (E_RNA) where: Base-Base interactions energy: -360.355 where: short stacking energy: -130.218 Base-Backbone interact. energy: 1.386 local terms energy: -126.866954 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -478.556579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.556579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.941622 (E_RNA) where: Base-Base interactions energy: -359.940 where: short stacking energy: -124.034 Base-Backbone interact. energy: -0.077 local terms energy: -122.924456 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -385.541350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.541350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.428103 (E_RNA) where: Base-Base interactions energy: -296.778 where: short stacking energy: -100.584 Base-Backbone interact. energy: 5.861 local terms energy: -101.510939 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 6.887 (S_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: 68 Temperature: 1.350000 Total energy: -361.026083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.026083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.444858 (E_RNA) where: Base-Base interactions energy: -271.201 where: short stacking energy: -97.288 Base-Backbone interact. energy: 0.060 local terms energy: -97.303444 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -594.101452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.101452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.376554 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.002 local terms energy: -165.275960 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -566.411407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.411407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747223 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.264 local terms energy: -157.477706 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -569.507275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.507275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.704458 (E_RNA) where: Base-Base interactions energy: -416.702 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.310 local terms energy: -152.691714 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -541.395093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.395093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.776075 (E_RNA) where: Base-Base interactions energy: -396.409 where: short stacking energy: -144.562 Base-Backbone interact. energy: -0.017 local terms energy: -145.350869 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -42.294 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -523.642248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.642248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.892390 (E_RNA) where: Base-Base interactions energy: -393.455 where: short stacking energy: -142.140 Base-Backbone interact. energy: 0.842 local terms energy: -131.278726 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -498.732589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.732589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.994686 (E_RNA) where: Base-Base interactions energy: -367.215 where: short stacking energy: -123.858 Base-Backbone interact. energy: 1.324 local terms energy: -135.103318 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -38.021 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: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -478.510167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.510167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.899541 (E_RNA) where: Base-Base interactions energy: -348.194 where: short stacking energy: -125.099 Base-Backbone interact. energy: -0.046 local terms energy: -138.659290 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -486.639036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.639036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.788769 (E_RNA) where: Base-Base interactions energy: -350.904 where: short stacking energy: -125.421 Base-Backbone interact. energy: 1.218 local terms energy: -139.102479 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -37.564 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: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -409.737931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.737931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.318677 (E_RNA) where: Base-Base interactions energy: -299.368 where: short stacking energy: -101.243 Base-Backbone interact. energy: 0.524 local terms energy: -116.475439 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 5.581 (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: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -370.749626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.749626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.136533 (E_RNA) where: Base-Base interactions energy: -267.608 where: short stacking energy: -90.458 Base-Backbone interact. energy: -0.058 local terms energy: -111.965822 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -596.807826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.807826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.972096 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.004 local terms energy: -163.136534 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -559.297633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.297633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.648602 (E_RNA) where: Base-Base interactions energy: -412.707 where: short stacking energy: -151.911 Base-Backbone interact. energy: -0.321 local terms energy: -146.619829 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -538.793308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.793308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.834436 (E_RNA) where: Base-Base interactions energy: -388.446 where: short stacking energy: -145.230 Base-Backbone interact. energy: 1.085 local terms energy: -153.956358 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -554.703781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.703781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.930875 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.099 local terms energy: -149.874795 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -529.174183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.174183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.279910 (E_RNA) where: Base-Base interactions energy: -384.686 where: short stacking energy: -137.638 Base-Backbone interact. energy: -0.048 local terms energy: -144.545866 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -493.901196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.901196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.267191 (E_RNA) where: Base-Base interactions energy: -370.232 where: short stacking energy: -132.998 Base-Backbone interact. energy: 0.783 local terms energy: -125.817437 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -36.272 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: 70 Temperature: 1.200000 Total energy: -498.932764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.932764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.903160 (E_RNA) where: Base-Base interactions energy: -362.299 where: short stacking energy: -131.780 Base-Backbone interact. energy: 1.572 local terms energy: -140.175429 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -39.241 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: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -460.416626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.416626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.675270 (E_RNA) where: Base-Base interactions energy: -338.206 where: short stacking energy: -132.138 Base-Backbone interact. energy: -0.090 local terms energy: -127.379272 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 5.259 (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: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -401.525006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.525006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.800283 (E_RNA) where: Base-Base interactions energy: -293.976 where: short stacking energy: -100.830 Base-Backbone interact. energy: 2.689 local terms energy: -113.512852 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -25.961 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: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -384.246536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.246536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.484125 (E_RNA) where: Base-Base interactions energy: -285.381 where: short stacking energy: -101.143 Base-Backbone interact. energy: -0.345 local terms energy: -104.987252 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -588.188764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.188764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.421123 (E_RNA) where: Base-Base interactions energy: -427.577 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.042 local terms energy: -160.802390 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -565.810074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.810074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.233121 (E_RNA) where: Base-Base interactions energy: -412.135 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.231 local terms energy: -153.866605 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -541.497233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.497233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.225468 (E_RNA) where: Base-Base interactions energy: -395.102 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.329 local terms energy: -146.793641 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -42.950 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: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -555.220038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.220038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.597409 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.137 local terms energy: -138.355229 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -532.951273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.951273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.498355 (E_RNA) where: Base-Base interactions energy: -386.312 where: short stacking energy: -146.103 Base-Backbone interact. energy: -0.006 local terms energy: -147.181120 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -505.685493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.685493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.354237 (E_RNA) where: Base-Base interactions energy: -377.256 where: short stacking energy: -137.178 Base-Backbone interact. energy: 3.053 local terms energy: -135.150805 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 3.669 (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: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -484.567425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.567425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.013562 (E_RNA) where: Base-Base interactions energy: -346.057 where: short stacking energy: -125.311 Base-Backbone interact. energy: 0.835 local terms energy: -142.792143 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -469.580685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.580685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.476711 (E_RNA) where: Base-Base interactions energy: -349.856 where: short stacking energy: -118.800 Base-Backbone interact. energy: -0.078 local terms energy: -123.542887 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -404.646968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.646968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.792774 (E_RNA) where: Base-Base interactions energy: -305.364 where: short stacking energy: -110.200 Base-Backbone interact. energy: 1.167 local terms energy: -104.595788 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 4.146 (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: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -456.673238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.673238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.988282 (E_RNA) where: Base-Base interactions energy: -338.485 where: short stacking energy: -116.178 Base-Backbone interact. energy: 0.307 local terms energy: -121.839586 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -578.911211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.911211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.142067 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.248 local terms energy: -157.654671 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -581.606851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.606851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.793723 (E_RNA) where: Base-Base interactions energy: -414.988 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.289 local terms energy: -166.516213 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -560.918022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.918022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.149457 (E_RNA) where: Base-Base interactions energy: -409.841 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.302 local terms energy: -151.006708 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -534.642029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.642029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.977926 (E_RNA) where: Base-Base interactions energy: -395.759 where: short stacking energy: -141.032 Base-Backbone interact. energy: 5.130 local terms energy: -144.349142 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -527.165109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.165109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.648992 (E_RNA) where: Base-Base interactions energy: -384.688 where: short stacking energy: -137.958 Base-Backbone interact. energy: -0.161 local terms energy: -142.799753 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -531.563027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.563027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.172644 (E_RNA) where: Base-Base interactions energy: -389.944 where: short stacking energy: -145.384 Base-Backbone interact. energy: -0.021 local terms energy: -142.207425 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -485.420575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.420575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.800983 (E_RNA) where: Base-Base interactions energy: -359.766 where: short stacking energy: -134.327 Base-Backbone interact. energy: -0.104 local terms energy: -127.930975 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -35.206 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: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -497.058732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.058732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.120567 (E_RNA) where: Base-Base interactions energy: -369.066 where: short stacking energy: -134.758 Base-Backbone interact. energy: 2.699 local terms energy: -131.754054 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -41.926 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: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -459.520314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.520314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.488188 (E_RNA) where: Base-Base interactions energy: -349.853 where: short stacking energy: -126.709 Base-Backbone interact. energy: -0.402 local terms energy: -113.232891 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -398.571183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.571183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.914646 (E_RNA) where: Base-Base interactions energy: -290.035 where: short stacking energy: -98.986 Base-Backbone interact. energy: -0.295 local terms energy: -118.585154 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 10.343 (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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -575.936114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.936114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.268509 (E_RNA) where: Base-Base interactions energy: -409.897 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.394 local terms energy: -165.977482 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -581.147730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.249549 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.003 local terms energy: -161.580397 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -562.356927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.356927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.648291 (E_RNA) where: Base-Base interactions energy: -413.237 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.046 local terms energy: -149.365613 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -534.140713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.140713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.908014 (E_RNA) where: Base-Base interactions energy: -387.119 where: short stacking energy: -139.823 Base-Backbone interact. energy: -0.210 local terms energy: -147.593710 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -518.317782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.317782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.931312 (E_RNA) where: Base-Base interactions energy: -371.326 where: short stacking energy: -133.426 Base-Backbone interact. energy: 0.473 local terms energy: -149.078790 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -531.613711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.613711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.785135 (E_RNA) where: Base-Base interactions energy: -385.729 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.645 local terms energy: -147.326313 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -485.090487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.090487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.925298 (E_RNA) where: Base-Base interactions energy: -355.382 where: short stacking energy: -124.822 Base-Backbone interact. energy: 0.791 local terms energy: -131.334463 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -492.222314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.222314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.873180 (E_RNA) where: Base-Base interactions energy: -373.394 where: short stacking energy: -126.485 Base-Backbone interact. energy: -0.457 local terms energy: -119.022161 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -35.062 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: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -454.890973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.890973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.310799 (E_RNA) where: Base-Base interactions energy: -345.378 where: short stacking energy: -125.675 Base-Backbone interact. energy: -0.565 local terms energy: -113.368459 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -385.983946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.983946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.148303 (E_RNA) where: Base-Base interactions energy: -302.668 where: short stacking energy: -100.766 Base-Backbone interact. energy: -0.777 local terms energy: -96.703894 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 14.164 (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: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -594.451494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.451494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.745524 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -172.756 Base-Backbone interact. energy: -0.001 local terms energy: -156.727289 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -571.656113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.656113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.839335 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.924 local terms energy: -153.239514 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -564.477809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.895268 (E_RNA) where: Base-Base interactions energy: -412.812 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.196 local terms energy: -151.887372 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -544.921444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.921444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.456584 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -144.203 Base-Backbone interact. energy: 1.924 local terms energy: -154.852048 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -40.606 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: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -548.009089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.174022 (E_RNA) where: Base-Base interactions energy: -401.896 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.003 local terms energy: -146.274471 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -509.735211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.735211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.710834 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -132.768 Base-Backbone interact. energy: 0.081 local terms energy: -130.266722 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -40.029 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: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -511.580788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.580788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.920280 (E_RNA) where: Base-Base interactions energy: -377.001 where: short stacking energy: -130.363 Base-Backbone interact. energy: -0.822 local terms energy: -134.096585 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -487.467763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.467763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.094139 (E_RNA) where: Base-Base interactions energy: -362.448 where: short stacking energy: -124.120 Base-Backbone interact. energy: -0.135 local terms energy: -128.174648 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -477.638282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.638282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.988707 (E_RNA) where: Base-Base interactions energy: -351.067 where: short stacking energy: -126.807 Base-Backbone interact. energy: -0.090 local terms energy: -130.197784 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -381.399799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.399799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.019656 (E_RNA) where: Base-Base interactions energy: -282.792 where: short stacking energy: -94.328 Base-Backbone interact. energy: 0.032 local terms energy: -109.259386 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 10.620 (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: 75 Temperature: 0.900000 Total energy: -588.995712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.995712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.002496 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.125 local terms energy: -159.847145 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -562.194864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.194864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458854 (E_RNA) where: Base-Base interactions energy: -413.493 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.035 local terms energy: -148.930714 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -44.287 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: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -563.079326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.079326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.284853 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.318 local terms energy: -150.273339 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -560.155268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.155268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.682985 (E_RNA) where: Base-Base interactions energy: -401.253 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.027 local terms energy: -159.700229 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -534.444543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.444543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.948173 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -141.568 Base-Backbone interact. energy: -1.227 local terms energy: -146.382684 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -508.218062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.218062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.552011 (E_RNA) where: Base-Base interactions energy: -365.888 where: short stacking energy: -131.963 Base-Backbone interact. energy: -0.634 local terms energy: -143.030242 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -38.670 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: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -497.409534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.409534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.917912 (E_RNA) where: Base-Base interactions energy: -372.201 where: short stacking energy: -130.861 Base-Backbone interact. energy: -0.449 local terms energy: -125.268086 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -488.938986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.938986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.116770 (E_RNA) where: Base-Base interactions energy: -367.755 where: short stacking energy: -127.682 Base-Backbone interact. energy: 0.083 local terms energy: -125.444027 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -463.425122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.425122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.175583 (E_RNA) where: Base-Base interactions energy: -345.977 where: short stacking energy: -136.200 Base-Backbone interact. energy: 1.188 local terms energy: -128.761734 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -394.899428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.899428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.929123 (E_RNA) where: Base-Base interactions energy: -288.817 where: short stacking energy: -98.817 Base-Backbone interact. energy: 1.728 local terms energy: -112.839612 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 5.030 (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: 76 Temperature: 0.900000 Total energy: -585.390994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.390994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536701 (E_RNA) where: Base-Base interactions energy: -425.262 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.069 local terms energy: -160.505500 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -587.993163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.993163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.250419 (E_RNA) where: Base-Base interactions energy: -427.419 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.122 local terms energy: -160.709012 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -555.506856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.506856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.084716 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.578 local terms energy: -146.124687 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -555.740365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.740365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.057932 (E_RNA) where: Base-Base interactions energy: -400.332 where: short stacking energy: -149.564 Base-Backbone interact. energy: -0.573 local terms energy: -155.152842 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -519.896634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.896634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.276242 (E_RNA) where: Base-Base interactions energy: -379.723 where: short stacking energy: -140.899 Base-Backbone interact. energy: -0.735 local terms energy: -144.817971 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 5.380 (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: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -524.217003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.217003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.580325 (E_RNA) where: Base-Base interactions energy: -382.816 where: short stacking energy: -139.717 Base-Backbone interact. energy: 0.133 local terms energy: -142.897447 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -40.370 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: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -509.299189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.299189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.128065 (E_RNA) where: Base-Base interactions energy: -377.492 where: short stacking energy: -136.918 Base-Backbone interact. energy: 0.496 local terms energy: -133.132376 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -34.804 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: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -519.061245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.061245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.488311 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -139.631 Base-Backbone interact. energy: 0.520 local terms energy: -140.314331 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -467.966376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.966376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.072918 (E_RNA) where: Base-Base interactions energy: -355.575 where: short stacking energy: -135.665 Base-Backbone interact. energy: -0.095 local terms energy: -115.438266 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -361.790077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.790077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.733781 (E_RNA) where: Base-Base interactions energy: -272.301 where: short stacking energy: -88.825 Base-Backbone interact. energy: -0.193 local terms energy: -95.239405 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -19.431 Dist. restrs. and SS energy: 5.944 (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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -579.334463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.334463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.468308 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.011 local terms energy: -162.342488 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -583.489176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.489176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743965 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.579 local terms energy: -163.608851 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -567.071185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.071185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.711232 (E_RNA) where: Base-Base interactions energy: -425.203 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.310 local terms energy: -142.198377 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -47.839 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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -557.283258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.283258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.129212 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -152.849 Base-Backbone interact. energy: -0.494 local terms energy: -154.405079 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -47.718 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: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -536.829026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.829026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.992318 (E_RNA) where: Base-Base interactions energy: -394.431 where: short stacking energy: -145.901 Base-Backbone interact. energy: 3.368 local terms energy: -146.929247 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -535.075343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.075343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.048529 (E_RNA) where: Base-Base interactions energy: -389.200 where: short stacking energy: -134.609 Base-Backbone interact. energy: -2.066 local terms energy: -145.782205 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -513.515217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.515217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.810079 (E_RNA) where: Base-Base interactions energy: -383.116 where: short stacking energy: -140.959 Base-Backbone interact. energy: 1.299 local terms energy: -134.993015 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -476.013619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.013619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.680714 (E_RNA) where: Base-Base interactions energy: -355.756 where: short stacking energy: -126.537 Base-Backbone interact. energy: -0.224 local terms energy: -124.701358 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 4.667 (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: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -490.341511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.341511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.623173 (E_RNA) where: Base-Base interactions energy: -363.328 where: short stacking energy: -142.351 Base-Backbone interact. energy: 2.192 local terms energy: -130.487288 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -37.726 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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -363.428993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.428993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.142843 (E_RNA) where: Base-Base interactions energy: -256.907 where: short stacking energy: -80.770 Base-Backbone interact. energy: 2.025 local terms energy: -115.261155 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -583.034084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.034084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.114306 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.042 local terms energy: -162.809908 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -576.204949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.204949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440994 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.135 local terms energy: -157.677992 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -559.735401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.735401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.863968 (E_RNA) where: Base-Base interactions energy: -403.119 where: short stacking energy: -147.663 Base-Backbone interact. energy: -0.272 local terms energy: -156.473286 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -562.665276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.665276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.236857 (E_RNA) where: Base-Base interactions energy: -410.821 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.003 local terms energy: -152.413403 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -539.777441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.605020 (E_RNA) where: Base-Base interactions energy: -392.109 where: short stacking energy: -135.497 Base-Backbone interact. energy: -0.692 local terms energy: -147.803439 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -511.822446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.822446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.055194 (E_RNA) where: Base-Base interactions energy: -380.811 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.952 local terms energy: -133.292093 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -508.115630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.115630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.269234 (E_RNA) where: Base-Base interactions energy: -382.157 where: short stacking energy: -139.738 Base-Backbone interact. energy: 3.295 local terms energy: -134.407262 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -41.983 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: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -482.054196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.054196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.055324 (E_RNA) where: Base-Base interactions energy: -357.832 where: short stacking energy: -135.027 Base-Backbone interact. energy: -0.001 local terms energy: -126.222576 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -483.136409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.136409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.461806 (E_RNA) where: Base-Base interactions energy: -344.403 where: short stacking energy: -116.432 Base-Backbone interact. energy: 3.996 local terms energy: -145.406077 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -344.814971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.814971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.289923 (E_RNA) where: Base-Base interactions energy: -257.390 where: short stacking energy: -86.072 Base-Backbone interact. energy: -1.530 local terms energy: -94.370411 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 8.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -588.382964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.581041 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.010 local terms energy: -167.551363 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -575.110776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.306300 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -160.512 Base-Backbone interact. energy: 0.216 local terms energy: -159.526016 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -569.176928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.176928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.336893 (E_RNA) where: Base-Base interactions energy: -411.236 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.326 local terms energy: -157.966305 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -527.750573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.750573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.091016 (E_RNA) where: Base-Base interactions energy: -392.583 where: short stacking energy: -138.851 Base-Backbone interact. energy: 5.097 local terms energy: -141.604324 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -38.884 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -552.960073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.960073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.130649 (E_RNA) where: Base-Base interactions energy: -408.366 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.002 local terms energy: -144.762668 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -517.709596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.709596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.309689 (E_RNA) where: Base-Base interactions energy: -384.168 where: short stacking energy: -143.999 Base-Backbone interact. energy: 1.262 local terms energy: -136.403369 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -39.244 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: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -508.013373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.013373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.841012 (E_RNA) where: Base-Base interactions energy: -385.552 where: short stacking energy: -139.481 Base-Backbone interact. energy: 0.667 local terms energy: -123.956839 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -491.411824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.411824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.971673 (E_RNA) where: Base-Base interactions energy: -361.537 where: short stacking energy: -132.107 Base-Backbone interact. energy: -0.502 local terms energy: -130.932648 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -41.073 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: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -481.122284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.122284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.007768 (E_RNA) where: Base-Base interactions energy: -354.151 where: short stacking energy: -129.737 Base-Backbone interact. energy: -0.337 local terms energy: -129.520029 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -361.297459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.297459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.792395 (E_RNA) where: Base-Base interactions energy: -273.441 where: short stacking energy: -93.578 Base-Backbone interact. energy: 1.342 local terms energy: -97.693447 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 8.495 (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: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -592.945017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.945017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.024810 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.002 local terms energy: -162.797378 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -586.954693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.317277 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -162.484 Base-Backbone interact. energy: 0.158 local terms energy: -166.066441 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -543.747601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.747601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.966280 (E_RNA) where: Base-Base interactions energy: -401.222 where: short stacking energy: -144.015 Base-Backbone interact. energy: -2.505 local terms energy: -140.239656 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -551.220368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.220368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774722 (E_RNA) where: Base-Base interactions energy: -404.706 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.059 local terms energy: -150.925106 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.915 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -557.701565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.701565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.196978 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.036 local terms energy: -150.039024 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -50.105 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: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -532.890022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.890022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.135838 (E_RNA) where: Base-Base interactions energy: -398.256 where: short stacking energy: -151.038 Base-Backbone interact. energy: 0.308 local terms energy: -137.035005 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -490.056478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.056478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.547033 (E_RNA) where: Base-Base interactions energy: -358.304 where: short stacking energy: -131.310 Base-Backbone interact. energy: -0.076 local terms energy: -133.167716 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -499.936769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.936769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.319639 (E_RNA) where: Base-Base interactions energy: -363.070 where: short stacking energy: -130.086 Base-Backbone interact. energy: 0.657 local terms energy: -138.906322 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -40.329 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: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -501.935943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.935943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.916062 (E_RNA) where: Base-Base interactions energy: -375.207 where: short stacking energy: -134.649 Base-Backbone interact. energy: 0.190 local terms energy: -127.899115 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -355.916086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.916086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.666593 (E_RNA) where: Base-Base interactions energy: -255.108 where: short stacking energy: -96.273 Base-Backbone interact. energy: 0.275 local terms energy: -108.834284 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -592.087465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.087465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.490083 (E_RNA) where: Base-Base interactions energy: -427.370 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.001 local terms energy: -165.119736 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.856 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: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -579.152038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.152038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555099 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.127 local terms energy: -154.576344 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -536.021378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.021378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.481329 (E_RNA) where: Base-Base interactions energy: -393.075 where: short stacking energy: -142.975 Base-Backbone interact. energy: -0.815 local terms energy: -142.591510 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -38.529 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: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -575.616049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.616049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.032278 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.158 local terms energy: -158.863684 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -540.278285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.278285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.968252 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.364 local terms energy: -142.738294 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -46.763 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: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -522.826281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.826281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.428521 (E_RNA) where: Base-Base interactions energy: -379.276 where: short stacking energy: -137.610 Base-Backbone interact. energy: 1.867 local terms energy: -147.405035 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -486.063811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.063811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.599797 (E_RNA) where: Base-Base interactions energy: -351.218 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.564 local terms energy: -135.818649 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -40.237 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: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -500.235341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.235341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.996805 (E_RNA) where: Base-Base interactions energy: -373.646 where: short stacking energy: -137.805 Base-Backbone interact. energy: 0.075 local terms energy: -128.540800 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -497.104762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.104762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.851614 (E_RNA) where: Base-Base interactions energy: -376.920 where: short stacking energy: -132.844 Base-Backbone interact. energy: 0.108 local terms energy: -123.039238 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 2.747 (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: 81 Temperature: 1.350000 Total energy: -355.443973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.443973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.760435 (E_RNA) where: Base-Base interactions energy: -283.749 where: short stacking energy: -102.627 Base-Backbone interact. energy: 1.051 local terms energy: -83.062246 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 10.316 (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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -597.547696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.547696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850390 (E_RNA) where: Base-Base interactions energy: -435.915 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.043 local terms energy: -161.891956 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -580.144730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.144730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.594703 (E_RNA) where: Base-Base interactions energy: -419.153 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.010 local terms energy: -161.431397 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -566.677638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.677638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.795463 (E_RNA) where: Base-Base interactions energy: -409.694 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.002 local terms energy: -158.099194 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.072 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: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -541.174038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.174038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.223733 (E_RNA) where: Base-Base interactions energy: -396.753 where: short stacking energy: -141.803 Base-Backbone interact. energy: 2.287 local terms energy: -146.757721 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -523.425082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.425082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.829506 (E_RNA) where: Base-Base interactions energy: -382.393 where: short stacking energy: -140.215 Base-Backbone interact. energy: 0.360 local terms energy: -142.118791 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -538.377199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.377199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.144106 (E_RNA) where: Base-Base interactions energy: -401.290 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.068 local terms energy: -138.544009 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -496.905904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.905904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.698145 (E_RNA) where: Base-Base interactions energy: -371.750 where: short stacking energy: -136.742 Base-Backbone interact. energy: 2.228 local terms energy: -133.176702 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -487.699546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.699546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.191443 (E_RNA) where: Base-Base interactions energy: -360.794 where: short stacking energy: -124.408 Base-Backbone interact. energy: -0.026 local terms energy: -129.371830 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -469.597257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.597257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.037655 (E_RNA) where: Base-Base interactions energy: -361.027 where: short stacking energy: -132.513 Base-Backbone interact. energy: 3.273 local terms energy: -114.284200 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -383.908238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.908238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.057445 (E_RNA) where: Base-Base interactions energy: -278.396 where: short stacking energy: -101.648 Base-Backbone interact. energy: 1.135 local terms energy: -112.796085 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 6.149 (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: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -594.820606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.820606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.926036 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.003 local terms energy: -173.407284 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -581.591669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.591669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.042543 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.254 local terms energy: -160.698408 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -51.038 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: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -576.760115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.760115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.061802 (E_RNA) where: Base-Base interactions energy: -422.486 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.005 local terms energy: -154.571329 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -552.783536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.783536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.079985 (E_RNA) where: Base-Base interactions energy: -408.445 where: short stacking energy: -150.746 Base-Backbone interact. energy: 0.323 local terms energy: -145.957685 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -41.019 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: 83 Temperature: 1.100000 Total energy: -527.117949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.117949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.522652 (E_RNA) where: Base-Base interactions energy: -385.789 where: short stacking energy: -142.701 Base-Backbone interact. energy: -2.367 local terms energy: -139.366165 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -528.857561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.857561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.459243 (E_RNA) where: Base-Base interactions energy: -385.330 where: short stacking energy: -142.891 Base-Backbone interact. energy: 1.957 local terms energy: -146.466808 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -484.419485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.419485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.607419 (E_RNA) where: Base-Base interactions energy: -361.275 where: short stacking energy: -134.427 Base-Backbone interact. energy: 1.915 local terms energy: -131.248062 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -35.596 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: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -489.171513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.171513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.751203 (E_RNA) where: Base-Base interactions energy: -362.727 where: short stacking energy: -128.095 Base-Backbone interact. energy: -2.206 local terms energy: -124.818829 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -474.211606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.211606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.411374 (E_RNA) where: Base-Base interactions energy: -349.666 where: short stacking energy: -128.777 Base-Backbone interact. energy: -0.002 local terms energy: -132.743261 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -382.382376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.382376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.144646 (E_RNA) where: Base-Base interactions energy: -287.338 where: short stacking energy: -97.666 Base-Backbone interact. energy: 2.154 local terms energy: -103.959716 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -586.820611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.820611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.248761 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.002 local terms energy: -156.436441 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -47.657 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: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -580.348038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.348038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.567480 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.010 local terms energy: -156.648659 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -580.161161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.161161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369774 (E_RNA) where: Base-Base interactions energy: -419.439 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.002 local terms energy: -160.928838 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.943 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: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -549.232426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.232426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.634031 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -151.208 Base-Backbone interact. energy: 0.329 local terms energy: -137.762874 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -549.391877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.391877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.088563 (E_RNA) where: Base-Base interactions energy: -411.718 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.276 local terms energy: -139.023068 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -516.279510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.279510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.514568 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -145.808 Base-Backbone interact. energy: 0.142 local terms energy: -126.093387 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -498.532523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.532523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.128869 (E_RNA) where: Base-Base interactions energy: -368.893 where: short stacking energy: -125.947 Base-Backbone interact. energy: -0.171 local terms energy: -130.064618 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -37.864 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: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -484.997721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.997721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.632421 (E_RNA) where: Base-Base interactions energy: -363.498 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.493 local terms energy: -127.995267 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -488.824628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.824628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.099204 (E_RNA) where: Base-Base interactions energy: -354.514 where: short stacking energy: -126.675 Base-Backbone interact. energy: -0.005 local terms energy: -136.580543 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -382.866257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.866257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.369173 (E_RNA) where: Base-Base interactions energy: -276.629 where: short stacking energy: -85.857 Base-Backbone interact. energy: 1.910 local terms energy: -111.650314 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -590.091196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.091196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.390584 (E_RNA) where: Base-Base interactions energy: -424.878 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.002 local terms energy: -165.509752 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -577.465266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.465266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.571091 (E_RNA) where: Base-Base interactions energy: -422.171 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.083 local terms energy: -155.915229 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -579.265366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.265366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.507215 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.002 local terms energy: -158.560304 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -560.305275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.305275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.661067 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.017 local terms energy: -140.606764 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -548.735713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.735713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484596 (E_RNA) where: Base-Base interactions energy: -400.587 where: short stacking energy: -150.035 Base-Backbone interact. energy: 0.656 local terms energy: -149.554247 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -41.438 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: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -511.950367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.950367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.733169 (E_RNA) where: Base-Base interactions energy: -377.863 where: short stacking energy: -126.875 Base-Backbone interact. energy: -0.627 local terms energy: -135.242709 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -498.242728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.242728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.563663 (E_RNA) where: Base-Base interactions energy: -361.917 where: short stacking energy: -128.847 Base-Backbone interact. energy: -0.367 local terms energy: -136.314613 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -501.181850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.181850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.218106 (E_RNA) where: Base-Base interactions energy: -371.503 where: short stacking energy: -139.678 Base-Backbone interact. energy: 1.619 local terms energy: -134.937617 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -488.567568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.567568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.898550 (E_RNA) where: Base-Base interactions energy: -359.356 where: short stacking energy: -134.779 Base-Backbone interact. energy: -0.076 local terms energy: -132.466855 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -387.533205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.533205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.357081 (E_RNA) where: Base-Base interactions energy: -300.228 where: short stacking energy: -99.374 Base-Backbone interact. energy: -0.086 local terms energy: -96.043475 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 8.824 (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: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -590.716730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.716730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950564 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.122 local terms energy: -157.784705 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -580.688315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.688315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847438 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.006 local terms energy: -156.209365 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -578.970135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.970135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.393122 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.003 local terms energy: -161.892239 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -51.940 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: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -553.993404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.993404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.816511 (E_RNA) where: Base-Base interactions energy: -404.369 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.003 local terms energy: -152.251688 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -539.235817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.235817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.146980 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -145.179 Base-Backbone interact. energy: 2.872 local terms energy: -142.235630 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -39.395 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: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -525.290216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.290216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.674069 (E_RNA) where: Base-Base interactions energy: -390.268 where: short stacking energy: -142.404 Base-Backbone interact. energy: 0.093 local terms energy: -135.499663 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -511.970883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.970883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.662877 (E_RNA) where: Base-Base interactions energy: -383.260 where: short stacking energy: -142.380 Base-Backbone interact. energy: 1.734 local terms energy: -132.150416 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -506.699862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.699862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.478334 (E_RNA) where: Base-Base interactions energy: -374.694 where: short stacking energy: -134.250 Base-Backbone interact. energy: 0.029 local terms energy: -134.632800 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -490.338201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.338201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.917402 (E_RNA) where: Base-Base interactions energy: -359.608 where: short stacking energy: -127.481 Base-Backbone interact. energy: -0.004 local terms energy: -133.085579 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -389.012967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.012967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.084400 (E_RNA) where: Base-Base interactions energy: -295.123 where: short stacking energy: -107.696 Base-Backbone interact. energy: -0.213 local terms energy: -100.748103 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 7.071 (S_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: 87 Temperature: 0.900000 Total energy: -594.353660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.353660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.716365 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.001 local terms energy: -162.072531 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -583.640088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.640088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.486803 (E_RNA) where: Base-Base interactions energy: -422.665 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.001 local terms energy: -161.820522 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.468 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: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -581.819518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.819518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014461 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.005 local terms energy: -159.812962 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -535.121032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.121032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.173989 (E_RNA) where: Base-Base interactions energy: -393.076 where: short stacking energy: -145.889 Base-Backbone interact. energy: -2.046 local terms energy: -143.051882 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -42.675 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: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -548.204799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.204799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.591322 (E_RNA) where: Base-Base interactions energy: -407.272 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.041 local terms energy: -141.623253 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -531.382554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.382554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.747531 (E_RNA) where: Base-Base interactions energy: -387.583 where: short stacking energy: -140.648 Base-Backbone interact. energy: -1.737 local terms energy: -142.427478 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -504.854161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.854161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.942776 (E_RNA) where: Base-Base interactions energy: -365.531 where: short stacking energy: -130.135 Base-Backbone interact. energy: -0.036 local terms energy: -140.376243 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -37.829 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: 87 Temperature: 1.250000 Total energy: -516.188937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.188937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.744794 (E_RNA) where: Base-Base interactions energy: -394.788 where: short stacking energy: -145.565 Base-Backbone interact. energy: 3.287 local terms energy: -125.243656 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -482.596703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.596703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.672089 (E_RNA) where: Base-Base interactions energy: -358.067 where: short stacking energy: -132.121 Base-Backbone interact. energy: -0.354 local terms energy: -128.743175 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -404.756005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.756005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.111136 (E_RNA) where: Base-Base interactions energy: -292.693 where: short stacking energy: -105.823 Base-Backbone interact. energy: 0.820 local terms energy: -118.238385 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -28.192 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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -592.937297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.937297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.264248 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.001 local terms energy: -166.514971 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -583.759334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.759334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.922942 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -156.016 Base-Backbone interact. energy: -0.080 local terms energy: -162.704642 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -579.830912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.830912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.004035 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.001 local terms energy: -158.562398 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -530.109408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.109408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.070597 (E_RNA) where: Base-Base interactions energy: -388.207 where: short stacking energy: -141.447 Base-Backbone interact. energy: 2.631 local terms energy: -145.494795 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -549.920043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.920043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.086975 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.035 local terms energy: -145.006779 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -527.825841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.825841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.650329 (E_RNA) where: Base-Base interactions energy: -389.893 where: short stacking energy: -143.645 Base-Backbone interact. energy: -1.181 local terms energy: -137.576370 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -38.760 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: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -488.727507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.727507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.076418 (E_RNA) where: Base-Base interactions energy: -369.782 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.451 local terms energy: -123.843463 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -506.691001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.691001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.887212 (E_RNA) where: Base-Base interactions energy: -378.156 where: short stacking energy: -135.321 Base-Backbone interact. energy: 0.307 local terms energy: -130.601869 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -483.529115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.529115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.468151 (E_RNA) where: Base-Base interactions energy: -361.280 where: short stacking energy: -129.775 Base-Backbone interact. energy: -0.008 local terms energy: -126.180088 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -408.125238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.125238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.762594 (E_RNA) where: Base-Base interactions energy: -297.521 where: short stacking energy: -106.342 Base-Backbone interact. energy: 0.255 local terms energy: -118.496599 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -596.254836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.363794 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.002 local terms energy: -159.776763 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -586.753724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.753724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.211238 (E_RNA) where: Base-Base interactions energy: -424.726 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.001 local terms energy: -162.719073 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -575.149988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.149988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271443 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.001 local terms energy: -153.457644 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -553.100330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.100330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.311918 (E_RNA) where: Base-Base interactions energy: -402.029 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.045 local terms energy: -152.935646 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -529.785172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.785172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.203062 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -135.444 Base-Backbone interact. energy: 3.842 local terms energy: -142.650211 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -41.781 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: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -500.724984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.724984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.249540 (E_RNA) where: Base-Base interactions energy: -381.722 where: short stacking energy: -136.656 Base-Backbone interact. energy: 1.134 local terms energy: -121.661482 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -38.184 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: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -506.543347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.543347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.404777 (E_RNA) where: Base-Base interactions energy: -361.141 where: short stacking energy: -132.437 Base-Backbone interact. energy: 1.970 local terms energy: -148.234286 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -493.683806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.683806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.756572 (E_RNA) where: Base-Base interactions energy: -359.837 where: short stacking energy: -125.406 Base-Backbone interact. energy: -0.320 local terms energy: -135.599605 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -38.264 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: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -503.551603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.551603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.327896 (E_RNA) where: Base-Base interactions energy: -359.508 where: short stacking energy: -134.572 Base-Backbone interact. energy: -0.499 local terms energy: -144.509331 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -380.771669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.771669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.678180 (E_RNA) where: Base-Base interactions energy: -289.956 where: short stacking energy: -104.328 Base-Backbone interact. energy: 2.289 local terms energy: -100.011139 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -587.050074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.050074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550319 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.002 local terms energy: -159.006012 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.779 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: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -583.233231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.233231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676295 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.293 local terms energy: -157.042321 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -575.158450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.158450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.696703 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.002 local terms energy: -156.453846 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -566.833003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.687158 (E_RNA) where: Base-Base interactions energy: -412.622 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.025 local terms energy: -155.545825 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -527.051699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.051699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.425943 (E_RNA) where: Base-Base interactions energy: -392.313 where: short stacking energy: -145.047 Base-Backbone interact. energy: 2.769 local terms energy: -137.882053 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -524.803254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.803254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.982887 (E_RNA) where: Base-Base interactions energy: -382.860 where: short stacking energy: -137.337 Base-Backbone interact. energy: 0.048 local terms energy: -142.171071 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -501.867118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.867118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.559615 (E_RNA) where: Base-Base interactions energy: -371.787 where: short stacking energy: -127.356 Base-Backbone interact. energy: -1.577 local terms energy: -129.194787 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -508.439899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.439899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.476559 (E_RNA) where: Base-Base interactions energy: -374.715 where: short stacking energy: -135.518 Base-Backbone interact. energy: 0.928 local terms energy: -138.689539 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 4.037 (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: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -507.841277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.841277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.647220 (E_RNA) where: Base-Base interactions energy: -370.538 where: short stacking energy: -132.536 Base-Backbone interact. energy: 0.550 local terms energy: -138.659628 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -373.842884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.842884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.675022 (E_RNA) where: Base-Base interactions energy: -270.683 where: short stacking energy: -94.633 Base-Backbone interact. energy: 0.201 local terms energy: -110.193346 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -595.575307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.575307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.865194 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.240 local terms energy: -170.778150 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -581.236228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.236228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.602843 (E_RNA) where: Base-Base interactions energy: -421.112 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.294 local terms energy: -160.196301 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -579.935136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.935136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.535479 (E_RNA) where: Base-Base interactions energy: -420.550 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.123 local terms energy: -159.862824 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -557.725486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.725486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.895574 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.037 local terms energy: -150.777712 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -527.836901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.836901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.536635 (E_RNA) where: Base-Base interactions energy: -390.065 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.468 local terms energy: -138.673330 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -527.809050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.809050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.756303 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -142.604 Base-Backbone interact. energy: -1.192 local terms energy: -136.976283 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -525.548319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.548319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.771184 (E_RNA) where: Base-Base interactions energy: -381.084 where: short stacking energy: -132.522 Base-Backbone interact. energy: 3.983 local terms energy: -148.670154 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -40.995 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: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -481.791095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.791095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.991838 (E_RNA) where: Base-Base interactions energy: -353.787 where: short stacking energy: -122.145 Base-Backbone interact. energy: 5.938 local terms energy: -136.142093 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -37.507 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -500.229481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.229481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.761879 (E_RNA) where: Base-Base interactions energy: -383.434 where: short stacking energy: -138.491 Base-Backbone interact. energy: 10.650 local terms energy: -128.120078 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -335.612518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.612518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.418423 (E_RNA) where: Base-Base interactions energy: -248.484 where: short stacking energy: -86.485 Base-Backbone interact. energy: 2.594 local terms energy: -107.529105 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 17.806 (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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -588.042346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.042346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.402337 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.009 local terms energy: -160.059690 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -590.676543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.676543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.885134 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.000 local terms energy: -173.024977 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -578.729140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.729140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.136771 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.779 local terms energy: -161.463112 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -565.814533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.814533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.229341 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.012 local terms energy: -153.511373 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -533.140505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.140505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.567838 (E_RNA) where: Base-Base interactions energy: -401.980 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.957 local terms energy: -134.297219 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -520.500836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.500836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.351492 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -135.967 Base-Backbone interact. energy: 0.551 local terms energy: -138.895402 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -42.403 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: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -515.344622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.344622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.236331 (E_RNA) where: Base-Base interactions energy: -380.886 where: short stacking energy: -142.433 Base-Backbone interact. energy: -1.054 local terms energy: -134.295751 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -501.069721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.069721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.881130 (E_RNA) where: Base-Base interactions energy: -357.244 where: short stacking energy: -133.275 Base-Backbone interact. energy: -0.542 local terms energy: -146.095211 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -39.136 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: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -488.274581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.274581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.818262 (E_RNA) where: Base-Base interactions energy: -372.438 where: short stacking energy: -134.659 Base-Backbone interact. energy: 1.116 local terms energy: -122.043020 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -333.659273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.659273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.596907 (E_RNA) where: Base-Base interactions energy: -253.508 where: short stacking energy: -96.780 Base-Backbone interact. energy: 0.085 local terms energy: -93.173410 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 12.938 (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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -592.351524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.351524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.493584 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.007 local terms energy: -166.183125 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -585.045385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.045385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.100050 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.004 local terms energy: -158.741804 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -583.780859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.780859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.964329 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.002 local terms energy: -163.122265 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -51.103 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -562.942125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.942125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167462 (E_RNA) where: Base-Base interactions energy: -405.979 where: short stacking energy: -148.254 Base-Backbone interact. energy: 0.513 local terms energy: -158.937404 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -523.361381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.361381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.559396 (E_RNA) where: Base-Base interactions energy: -385.273 where: short stacking energy: -137.985 Base-Backbone interact. energy: -2.845 local terms energy: -138.781082 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -534.258017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.258017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.488649 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -144.902 Base-Backbone interact. energy: 0.566 local terms energy: -145.317538 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -515.620997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.620997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.478836 (E_RNA) where: Base-Base interactions energy: -374.708 where: short stacking energy: -131.483 Base-Backbone interact. energy: -2.471 local terms energy: -139.299956 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -505.335738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.335738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.423702 (E_RNA) where: Base-Base interactions energy: -372.592 where: short stacking energy: -133.143 Base-Backbone interact. energy: -0.021 local terms energy: -133.810399 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -38.475 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: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -495.859467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.859467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.281355 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -130.528 Base-Backbone interact. energy: -0.416 local terms energy: -127.077481 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -378.306216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.306216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.162019 (E_RNA) where: Base-Base interactions energy: -290.465 where: short stacking energy: -112.007 Base-Backbone interact. energy: -0.173 local terms energy: -98.523516 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 10.856 (S_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: 94 Temperature: 0.900000 Total energy: -592.431930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.431930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.587976 (E_RNA) where: Base-Base interactions energy: -426.220 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.002 local terms energy: -167.165899 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -589.156815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.156815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.456824 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.122 local terms energy: -168.878785 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -585.438070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.438070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.090016 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.003 local terms energy: -165.521681 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -563.381666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.381666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856282 (E_RNA) where: Base-Base interactions energy: -416.164 where: short stacking energy: -161.262 Base-Backbone interact. energy: 1.038 local terms energy: -150.388509 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -539.188856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.188856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.364565 (E_RNA) where: Base-Base interactions energy: -396.954 where: short stacking energy: -143.361 Base-Backbone interact. energy: 1.693 local terms energy: -144.438621 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -529.216336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.216336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.374645 (E_RNA) where: Base-Base interactions energy: -389.614 where: short stacking energy: -137.131 Base-Backbone interact. energy: -0.943 local terms energy: -140.014208 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -492.635979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.635979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.276920 (E_RNA) where: Base-Base interactions energy: -367.737 where: short stacking energy: -139.180 Base-Backbone interact. energy: -0.135 local terms energy: -127.404783 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -518.459948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.459948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.885776 (E_RNA) where: Base-Base interactions energy: -379.125 where: short stacking energy: -143.890 Base-Backbone interact. energy: -2.132 local terms energy: -137.629185 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -505.038956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.038956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.556954 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -132.120 Base-Backbone interact. energy: 0.108 local terms energy: -129.445395 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -428.467941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.467941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.664168 (E_RNA) where: Base-Base interactions energy: -312.859 where: short stacking energy: -111.212 Base-Backbone interact. energy: -0.172 local terms energy: -121.633047 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 6.196 (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: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -592.714031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.714031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.804893 (E_RNA) where: Base-Base interactions energy: -432.367 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.446 local terms energy: -162.624856 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -590.115105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.115105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323885 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.000 local terms energy: -167.449533 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -577.408548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.408548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850813 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.001 local terms energy: -163.705115 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -565.932054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.932054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.611530 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -155.431 Base-Backbone interact. energy: 0.621 local terms energy: -158.952584 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -517.564826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.564826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.975973 (E_RNA) where: Base-Base interactions energy: -377.202 where: short stacking energy: -139.399 Base-Backbone interact. energy: 1.309 local terms energy: -143.082945 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -497.496280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.496280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.035569 (E_RNA) where: Base-Base interactions energy: -366.813 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.005 local terms energy: -132.217733 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -37.874 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -513.095824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.095824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.762203 (E_RNA) where: Base-Base interactions energy: -376.078 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.430 local terms energy: -137.254086 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -512.436652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.436652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.904907 (E_RNA) where: Base-Base interactions energy: -380.055 where: short stacking energy: -137.355 Base-Backbone interact. energy: -2.424 local terms energy: -132.425713 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 2.468 (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: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -495.279927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.279927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.491336 (E_RNA) where: Base-Base interactions energy: -366.173 where: short stacking energy: -130.201 Base-Backbone interact. energy: -0.721 local terms energy: -131.609834 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -465.102474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.102474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.283638 (E_RNA) where: Base-Base interactions energy: -341.087 where: short stacking energy: -122.623 Base-Backbone interact. energy: 0.177 local terms energy: -130.373847 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 6.181 (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: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -593.343512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.343512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.560079 (E_RNA) where: Base-Base interactions energy: -427.157 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.241 local terms energy: -166.162788 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -588.965002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.965002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.243906 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.279 local terms energy: -164.606435 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -575.142348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.318634 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.638 local terms energy: -154.701480 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -578.008843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.008843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.372556 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.044 local terms energy: -154.342003 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -521.055926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.055926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.234286 (E_RNA) where: Base-Base interactions energy: -380.239 where: short stacking energy: -139.368 Base-Backbone interact. energy: -0.021 local terms energy: -141.973919 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -516.719924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.719924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.057337 (E_RNA) where: Base-Base interactions energy: -380.378 where: short stacking energy: -137.251 Base-Backbone interact. energy: 3.935 local terms energy: -140.613799 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -517.246355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.246355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.983163 (E_RNA) where: Base-Base interactions energy: -371.491 where: short stacking energy: -137.372 Base-Backbone interact. energy: 0.254 local terms energy: -146.746360 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -40.002 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: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -500.955534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.955534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.866379 (E_RNA) where: Base-Base interactions energy: -386.436 where: short stacking energy: -138.829 Base-Backbone interact. energy: 1.032 local terms energy: -118.098433 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -481.378700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.378700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.277560 (E_RNA) where: Base-Base interactions energy: -358.603 where: short stacking energy: -126.101 Base-Backbone interact. energy: -1.004 local terms energy: -124.832263 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -473.016651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.016651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.556577 (E_RNA) where: Base-Base interactions energy: -342.327 where: short stacking energy: -129.334 Base-Backbone interact. energy: -1.453 local terms energy: -129.776375 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -595.567491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.567491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.754142 (E_RNA) where: Base-Base interactions energy: -428.084 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.001 local terms energy: -167.669303 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -581.791074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.791074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.212961 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.038 local terms energy: -161.919243 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -583.448803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.448803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.821266 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.002 local terms energy: -158.682110 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -569.390755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.390755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.953474 (E_RNA) where: Base-Base interactions energy: -413.265 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.176 local terms energy: -160.812244 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -517.324684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.324684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.703833 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -141.231 Base-Backbone interact. energy: 1.737 local terms energy: -142.483904 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -535.949438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.949438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.505160 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -140.598 Base-Backbone interact. energy: 1.770 local terms energy: -146.309635 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -512.536961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.536961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.346032 (E_RNA) where: Base-Base interactions energy: -381.059 where: short stacking energy: -137.438 Base-Backbone interact. energy: -1.616 local terms energy: -133.671110 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 3.809 (S_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: -496.795974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.795974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.304266 (E_RNA) where: Base-Base interactions energy: -370.972 where: short stacking energy: -135.417 Base-Backbone interact. energy: 4.125 local terms energy: -131.457722 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -36.621 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: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -475.593001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.593001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.253222 (E_RNA) where: Base-Base interactions energy: -359.563 where: short stacking energy: -128.529 Base-Backbone interact. energy: -1.141 local terms energy: -118.548851 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -484.457666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.457666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.832396 (E_RNA) where: Base-Base interactions energy: -355.625 where: short stacking energy: -132.926 Base-Backbone interact. energy: -0.536 local terms energy: -130.671447 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -37.423 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: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -593.402637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.402637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.445722 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.004 local terms energy: -168.533326 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -591.502734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.502734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.857813 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.001 local terms energy: -163.473190 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -53.143 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -575.165479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.165479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.888521 (E_RNA) where: Base-Base interactions energy: -422.196 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.197 local terms energy: -153.604870 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -569.406133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.406133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.610810 (E_RNA) where: Base-Base interactions energy: -410.853 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.055 local terms energy: -160.885797 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -528.415854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.415854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.161328 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.423 local terms energy: -133.061297 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -502.890741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.890741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.530721 (E_RNA) where: Base-Base interactions energy: -376.393 where: short stacking energy: -140.055 Base-Backbone interact. energy: 0.506 local terms energy: -128.017333 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -508.904709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.904709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.753492 (E_RNA) where: Base-Base interactions energy: -369.047 where: short stacking energy: -135.881 Base-Backbone interact. energy: 0.690 local terms energy: -142.396829 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -41.098 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: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -475.416138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.416138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.738075 (E_RNA) where: Base-Base interactions energy: -356.041 where: short stacking energy: -132.390 Base-Backbone interact. energy: -0.514 local terms energy: -120.182954 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -36.486 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: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -497.805643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.805643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.446864 (E_RNA) where: Base-Base interactions energy: -370.603 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.154 local terms energy: -127.690196 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -471.496020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.496020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.793954 (E_RNA) where: Base-Base interactions energy: -356.375 where: short stacking energy: -130.601 Base-Backbone interact. energy: 0.169 local terms energy: -116.588103 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -589.382757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.382757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.572482 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.020 local terms energy: -159.648644 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -587.293005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.293005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.542407 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.001 local terms energy: -159.700385 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -581.479461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.479461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.650290 (E_RNA) where: Base-Base interactions energy: -424.252 where: short stacking energy: -157.923 Base-Backbone interact. energy: 0.920 local terms energy: -158.318447 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -572.273472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.273472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.471742 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.002 local terms energy: -152.431462 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -531.821302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.821302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.772788 (E_RNA) where: Base-Base interactions energy: -394.387 where: short stacking energy: -142.993 Base-Backbone interact. energy: -0.879 local terms energy: -137.506847 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -42.128 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: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -513.858700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.858700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.960190 (E_RNA) where: Base-Base interactions energy: -374.908 where: short stacking energy: -138.997 Base-Backbone interact. energy: -1.841 local terms energy: -140.210983 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -505.698819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.698819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.697344 (E_RNA) where: Base-Base interactions energy: -369.077 where: short stacking energy: -141.018 Base-Backbone interact. energy: 1.544 local terms energy: -141.367423 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -502.482639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.482639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.692149 (E_RNA) where: Base-Base interactions energy: -377.508 where: short stacking energy: -138.614 Base-Backbone interact. energy: 2.229 local terms energy: -128.413605 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -38.669 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: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -474.059877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.059877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.968900 (E_RNA) where: Base-Base interactions energy: -347.143 where: short stacking energy: -121.971 Base-Backbone interact. energy: -0.654 local terms energy: -128.172113 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -34.391 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: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -470.701050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.701050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.299546 (E_RNA) where: Base-Base interactions energy: -351.941 where: short stacking energy: -122.908 Base-Backbone interact. energy: 0.770 local terms energy: -124.029645 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -591.523657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.523657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609272 (E_RNA) where: Base-Base interactions energy: -426.212 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.021 local terms energy: -165.376279 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -581.363722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.363722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.743530 (E_RNA) where: Base-Base interactions energy: -421.549 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.002 local terms energy: -162.247373 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -575.974248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.974248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.128603 (E_RNA) where: Base-Base interactions energy: -420.090 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.029 local terms energy: -156.658087 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -582.029225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.029225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.677403 (E_RNA) where: Base-Base interactions energy: -416.187 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.002 local terms energy: -166.488689 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -49.614 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: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -536.526571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.526571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.187332 (E_RNA) where: Base-Base interactions energy: -390.533 where: short stacking energy: -144.523 Base-Backbone interact. energy: 0.232 local terms energy: -146.886738 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -514.787647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.787647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.665204 (E_RNA) where: Base-Base interactions energy: -365.551 where: short stacking energy: -128.253 Base-Backbone interact. energy: -1.106 local terms energy: -149.089227 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -500.788723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.788723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.679377 (E_RNA) where: Base-Base interactions energy: -368.251 where: short stacking energy: -137.631 Base-Backbone interact. energy: -0.339 local terms energy: -135.773514 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -508.665011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.665011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.390456 (E_RNA) where: Base-Base interactions energy: -368.523 where: short stacking energy: -132.941 Base-Backbone interact. energy: -0.464 local terms energy: -140.403288 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -498.224765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.224765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.393933 (E_RNA) where: Base-Base interactions energy: -365.661 where: short stacking energy: -135.149 Base-Backbone interact. energy: -0.515 local terms energy: -133.476364 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -485.696256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.696256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.732632 (E_RNA) where: Base-Base interactions energy: -354.315 where: short stacking energy: -131.978 Base-Backbone interact. energy: -0.071 local terms energy: -134.346814 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -578.817765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.817765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.864847 (E_RNA) where: Base-Base interactions energy: -420.049 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.008 local terms energy: -158.807886 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -585.736502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.736502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024455 (E_RNA) where: Base-Base interactions energy: -433.097 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.001 local terms energy: -153.975994 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -568.292513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.292513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917154 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -156.278 Base-Backbone interact. energy: -0.014 local terms energy: -160.454929 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.694 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: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -567.114615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.114615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.374349 (E_RNA) where: Base-Base interactions energy: -409.425 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.157 local terms energy: -157.792059 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -531.399107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.399107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.212151 (E_RNA) where: Base-Base interactions energy: -392.442 where: short stacking energy: -147.472 Base-Backbone interact. energy: 1.327 local terms energy: -141.097851 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -41.999 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: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -526.758078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.758078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.368045 (E_RNA) where: Base-Base interactions energy: -395.921 where: short stacking energy: -140.661 Base-Backbone interact. energy: 6.830 local terms energy: -138.276770 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -489.399773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.399773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.899843 (E_RNA) where: Base-Base interactions energy: -360.772 where: short stacking energy: -124.113 Base-Backbone interact. energy: 1.118 local terms energy: -130.797250 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -496.122544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.122544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.268287 (E_RNA) where: Base-Base interactions energy: -358.028 where: short stacking energy: -132.028 Base-Backbone interact. energy: 0.599 local terms energy: -141.838625 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -39.854 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: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -491.052657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.052657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.563516 (E_RNA) where: Base-Base interactions energy: -358.302 where: short stacking energy: -124.169 Base-Backbone interact. energy: 0.403 local terms energy: -135.664039 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -474.754335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.754335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.042199 (E_RNA) where: Base-Base interactions energy: -347.725 where: short stacking energy: -122.200 Base-Backbone interact. energy: 0.726 local terms energy: -129.043289 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -36.831 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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -591.795335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.035298 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.002 local terms energy: -161.847222 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -575.373320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.373320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.593513 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.128 local terms energy: -155.634680 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -575.931686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.931686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004316 (E_RNA) where: Base-Base interactions energy: -419.227 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.612 local terms energy: -156.164537 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -575.207314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.207314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.499661 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.007 local terms energy: -158.434918 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -52.753 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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -533.669762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.669762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.325584 (E_RNA) where: Base-Base interactions energy: -389.806 where: short stacking energy: -142.184 Base-Backbone interact. energy: -0.280 local terms energy: -144.239430 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -40.874 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: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -528.725203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.725203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.060143 (E_RNA) where: Base-Base interactions energy: -389.219 where: short stacking energy: -143.568 Base-Backbone interact. energy: -0.223 local terms energy: -139.954112 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -523.340973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.340973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.692280 (E_RNA) where: Base-Base interactions energy: -388.305 where: short stacking energy: -141.635 Base-Backbone interact. energy: 1.781 local terms energy: -137.167973 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -484.836897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.836897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.437970 (E_RNA) where: Base-Base interactions energy: -357.562 where: short stacking energy: -124.825 Base-Backbone interact. energy: -1.425 local terms energy: -127.451305 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 1.601 (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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -488.090527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.090527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.862055 (E_RNA) where: Base-Base interactions energy: -361.251 where: short stacking energy: -134.213 Base-Backbone interact. energy: -0.415 local terms energy: -130.196265 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 3.772 (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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -477.285716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.285716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.145655 (E_RNA) where: Base-Base interactions energy: -352.081 where: short stacking energy: -132.237 Base-Backbone interact. energy: -0.432 local terms energy: -127.632979 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -585.574662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.574662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058325 (E_RNA) where: Base-Base interactions energy: -427.798 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.124 local terms energy: -158.249770 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -582.982932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.982932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.279076 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.016 local terms energy: -162.661956 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -583.201058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.201058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.482743 (E_RNA) where: Base-Base interactions energy: -421.158 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.001 local terms energy: -162.324257 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -576.294809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.294809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.101431 (E_RNA) where: Base-Base interactions energy: -414.258 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.019 local terms energy: -162.824605 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -48.300 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: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -525.557936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.557936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.066894 (E_RNA) where: Base-Base interactions energy: -384.673 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.533 local terms energy: -140.860480 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -539.826896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.826896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.141302 (E_RNA) where: Base-Base interactions energy: -398.303 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.035 local terms energy: -141.802394 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -526.599205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.599205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.240916 (E_RNA) where: Base-Base interactions energy: -384.387 where: short stacking energy: -139.702 Base-Backbone interact. energy: 0.677 local terms energy: -143.530157 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -42.512 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: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -495.831642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.831642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.919802 (E_RNA) where: Base-Base interactions energy: -366.506 where: short stacking energy: -139.294 Base-Backbone interact. energy: 0.405 local terms energy: -131.413122 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -466.048215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.048215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.559042 (E_RNA) where: Base-Base interactions energy: -350.172 where: short stacking energy: -130.280 Base-Backbone interact. energy: 1.194 local terms energy: -120.581488 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -37.722 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: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -492.445519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.445519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.041680 (E_RNA) where: Base-Base interactions energy: -365.165 where: short stacking energy: -128.544 Base-Backbone interact. energy: 0.277 local terms energy: -129.154501 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -38.341 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: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -594.570264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.570264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.750203 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.011 local terms energy: -166.313771 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -596.236653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.236653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.430409 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.001 local terms energy: -168.341426 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -579.821807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.821807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.965298 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.001 local terms energy: -154.602749 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -579.087439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.087439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.337353 (E_RNA) where: Base-Base interactions energy: -411.177 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.003 local terms energy: -168.157837 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -526.646192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.646192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.787591 (E_RNA) where: Base-Base interactions energy: -385.088 where: short stacking energy: -140.277 Base-Backbone interact. energy: -1.384 local terms energy: -141.316364 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -538.289916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.289916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.826801 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.449 local terms energy: -139.383717 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -40.968 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: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -489.795415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.795415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.496043 (E_RNA) where: Base-Base interactions energy: -358.364 where: short stacking energy: -125.993 Base-Backbone interact. energy: -0.758 local terms energy: -132.374339 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -37.411 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -491.484678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.484678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.290017 (E_RNA) where: Base-Base interactions energy: -357.870 where: short stacking energy: -124.736 Base-Backbone interact. energy: 0.901 local terms energy: -135.320902 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -41.259 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: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -504.848174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.848174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.785220 (E_RNA) where: Base-Base interactions energy: -368.755 where: short stacking energy: -132.726 Base-Backbone interact. energy: 2.455 local terms energy: -139.485076 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -41.187 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: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -455.124041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.124041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.921051 (E_RNA) where: Base-Base interactions energy: -335.382 where: short stacking energy: -120.208 Base-Backbone interact. energy: -0.205 local terms energy: -123.371299 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -589.914213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.914213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.201867 (E_RNA) where: Base-Base interactions energy: -424.044 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.041 local terms energy: -166.116867 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -585.593866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.593866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.099229 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.014 local terms energy: -166.004824 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -580.311559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.311559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.589734 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.001 local terms energy: -154.921199 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -582.734242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.734242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.128088 (E_RNA) where: Base-Base interactions energy: -416.229 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.281 local terms energy: -166.618024 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.526 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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -523.497871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.497871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.016950 (E_RNA) where: Base-Base interactions energy: -378.689 where: short stacking energy: -137.772 Base-Backbone interact. energy: -0.477 local terms energy: -144.850544 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -508.785028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.785028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.525055 (E_RNA) where: Base-Base interactions energy: -376.579 where: short stacking energy: -139.669 Base-Backbone interact. energy: -1.252 local terms energy: -133.693125 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -39.488 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -509.054932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.054932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.953898 (E_RNA) where: Base-Base interactions energy: -381.594 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.552 local terms energy: -128.807526 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -38.930 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: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -491.347731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.347731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.403220 (E_RNA) where: Base-Base interactions energy: -366.715 where: short stacking energy: -137.553 Base-Backbone interact. energy: 0.351 local terms energy: -127.339704 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -494.653072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.653072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.180570 (E_RNA) where: Base-Base interactions energy: -368.579 where: short stacking energy: -132.466 Base-Backbone interact. energy: -0.171 local terms energy: -128.429925 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -474.835926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.835926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.841807 (E_RNA) where: Base-Base interactions energy: -353.236 where: short stacking energy: -121.590 Base-Backbone interact. energy: 1.050 local terms energy: -124.737230 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -588.034454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.034454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.357645 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.002 local terms energy: -160.579626 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -581.805531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.805531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208181 (E_RNA) where: Base-Base interactions energy: -415.483 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.388 local terms energy: -167.059831 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -575.882123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.882123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.082637 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.002 local terms energy: -160.427151 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -52.050 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: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -566.225792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.225792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.656434 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.632 local terms energy: -153.517215 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -530.038855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.038855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.556178 (E_RNA) where: Base-Base interactions energy: -387.227 where: short stacking energy: -130.437 Base-Backbone interact. energy: -0.623 local terms energy: -142.705526 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -497.677450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.677450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.643915 (E_RNA) where: Base-Base interactions energy: -365.449 where: short stacking energy: -137.115 Base-Backbone interact. energy: 1.737 local terms energy: -134.932027 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -39.011 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: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -504.199643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.199643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.377641 (E_RNA) where: Base-Base interactions energy: -369.001 where: short stacking energy: -139.954 Base-Backbone interact. energy: -1.070 local terms energy: -135.305807 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -507.472851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.472851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.758060 (E_RNA) where: Base-Base interactions energy: -373.031 where: short stacking energy: -139.493 Base-Backbone interact. energy: 4.057 local terms energy: -139.783824 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -39.936 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -485.555604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.555604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.303803 (E_RNA) where: Base-Base interactions energy: -358.641 where: short stacking energy: -130.847 Base-Backbone interact. energy: 0.649 local terms energy: -132.311873 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -456.279673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.279673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.745526 (E_RNA) where: Base-Base interactions energy: -338.407 where: short stacking energy: -126.956 Base-Backbone interact. energy: 0.993 local terms energy: -124.411930 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -597.660566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.660566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.005018 (E_RNA) where: Base-Base interactions energy: -432.137 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.001 local terms energy: -166.060726 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -582.152220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.152220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.641945 (E_RNA) where: Base-Base interactions energy: -423.602 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.001 local terms energy: -159.038071 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -48.640 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: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -580.427272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.427272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.244299 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.002 local terms energy: -161.094285 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -565.137268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.137268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.486854 (E_RNA) where: Base-Base interactions energy: -405.663 where: short stacking energy: -155.554 Base-Backbone interact. energy: -0.001 local terms energy: -159.822955 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -536.910034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.910034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.668038 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -142.002 Base-Backbone interact. energy: -3.185 local terms energy: -132.937704 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -37.207 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: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -513.885738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.885738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.318763 (E_RNA) where: Base-Base interactions energy: -389.711 where: short stacking energy: -142.118 Base-Backbone interact. energy: -0.872 local terms energy: -124.735539 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -40.939 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: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -502.695599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.695599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.116541 (E_RNA) where: Base-Base interactions energy: -366.774 where: short stacking energy: -135.431 Base-Backbone interact. energy: 1.855 local terms energy: -139.197594 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -37.559 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -506.355127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.355127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.044140 (E_RNA) where: Base-Base interactions energy: -370.678 where: short stacking energy: -137.524 Base-Backbone interact. energy: -0.436 local terms energy: -135.930081 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -37.198 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: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -517.687548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.687548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.331431 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -143.080 Base-Backbone interact. energy: 0.337 local terms energy: -128.460336 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -473.033560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.033560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.584185 (E_RNA) where: Base-Base interactions energy: -357.777 where: short stacking energy: -133.495 Base-Backbone interact. energy: 3.917 local terms energy: -125.787196 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -591.580687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.580687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.807420 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.131 local terms energy: -163.429092 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -583.940923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.940923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.379103 (E_RNA) where: Base-Base interactions energy: -421.015 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.041 local terms energy: -163.322400 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -51.034 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: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -573.154822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.154822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.252258 (E_RNA) where: Base-Base interactions energy: -414.392 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.003 local terms energy: -159.501559 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -574.234151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.234151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.479551 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.002 local terms energy: -152.947893 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -532.206828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.206828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.937331 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -144.819 Base-Backbone interact. energy: 0.388 local terms energy: -136.461847 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -38.050 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: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -513.157116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.157116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.141014 (E_RNA) where: Base-Base interactions energy: -379.662 where: short stacking energy: -143.079 Base-Backbone interact. energy: 0.407 local terms energy: -134.885976 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -510.775052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.775052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.219495 (E_RNA) where: Base-Base interactions energy: -379.530 where: short stacking energy: -135.115 Base-Backbone interact. energy: -0.704 local terms energy: -131.985438 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -37.240 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: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -489.502779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.502779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.776304 (E_RNA) where: Base-Base interactions energy: -366.970 where: short stacking energy: -133.337 Base-Backbone interact. energy: 3.973 local terms energy: -127.779626 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -36.143 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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -483.038822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.038822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.772776 (E_RNA) where: Base-Base interactions energy: -362.267 where: short stacking energy: -130.572 Base-Backbone interact. energy: 7.116 local terms energy: -130.682121 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -468.025677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.025677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.347285 (E_RNA) where: Base-Base interactions energy: -359.401 where: short stacking energy: -138.877 Base-Backbone interact. energy: -0.616 local terms energy: -113.330574 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 5.322 (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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -594.112703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.448824 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -161.584 Base-Backbone interact. energy: 0.296 local terms energy: -170.319666 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -579.590673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.590673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.647770 (E_RNA) where: Base-Base interactions energy: -425.074 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.003 local terms energy: -154.860459 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -577.940926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.940926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.164604 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.000 local terms energy: -152.151829 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -568.105687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.790031 (E_RNA) where: Base-Base interactions energy: -415.368 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.041 local terms energy: -153.380447 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -48.184 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: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -515.177975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.177975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.001654 (E_RNA) where: Base-Base interactions energy: -374.237 where: short stacking energy: -132.290 Base-Backbone interact. energy: 1.231 local terms energy: -146.300885 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -508.214567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.214567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.526062 (E_RNA) where: Base-Base interactions energy: -377.536 where: short stacking energy: -128.983 Base-Backbone interact. energy: 0.391 local terms energy: -131.381550 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -507.550624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.550624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.844507 (E_RNA) where: Base-Base interactions energy: -376.770 where: short stacking energy: -140.564 Base-Backbone interact. energy: -1.250 local terms energy: -130.823870 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -38.996 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: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -495.321941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.321941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.342532 (E_RNA) where: Base-Base interactions energy: -372.004 where: short stacking energy: -136.963 Base-Backbone interact. energy: -0.120 local terms energy: -124.424932 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -468.135368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.135368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.610372 (E_RNA) where: Base-Base interactions energy: -343.187 where: short stacking energy: -133.663 Base-Backbone interact. energy: 1.284 local terms energy: -130.707146 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 4.475 (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: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -476.613038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.613038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.722861 (E_RNA) where: Base-Base interactions energy: -357.962 where: short stacking energy: -132.707 Base-Backbone interact. energy: -0.940 local terms energy: -118.820854 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -36.838 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: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -596.518821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.831655 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.238 local terms energy: -170.800203 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -579.410432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.410432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.615120 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -164.238 Base-Backbone interact. energy: 2.394 local terms energy: -157.727549 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -48.762 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: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -580.477556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.477556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.709978 (E_RNA) where: Base-Base interactions energy: -419.810 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.004 local terms energy: -163.642917 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -574.249235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.249235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.497070 (E_RNA) where: Base-Base interactions energy: -408.913 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.002 local terms energy: -165.581698 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -525.931112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.931112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.740459 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -137.113 Base-Backbone interact. energy: -1.277 local terms energy: -131.280563 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -519.265097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.265097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.260807 (E_RNA) where: Base-Base interactions energy: -377.638 where: short stacking energy: -139.064 Base-Backbone interact. energy: -2.521 local terms energy: -140.102168 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -38.654 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: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -512.611557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.611557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.578040 (E_RNA) where: Base-Base interactions energy: -369.616 where: short stacking energy: -135.082 Base-Backbone interact. energy: -0.684 local terms energy: -146.277806 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 3.966 (S_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: 110 Temperature: 1.250000 Total energy: -465.546190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.546190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.425421 (E_RNA) where: Base-Base interactions energy: -340.079 where: short stacking energy: -124.398 Base-Backbone interact. energy: -0.323 local terms energy: -128.024178 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -489.903293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.903293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.156196 (E_RNA) where: Base-Base interactions energy: -356.726 where: short stacking energy: -130.263 Base-Backbone interact. energy: -0.135 local terms energy: -133.294503 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -471.138899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.138899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.029140 (E_RNA) where: Base-Base interactions energy: -340.368 where: short stacking energy: -120.100 Base-Backbone interact. energy: 0.552 local terms energy: -132.212819 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -596.699369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.699369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850342 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.001 local terms energy: -167.459199 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -575.761507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.761507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213980 (E_RNA) where: Base-Base interactions energy: -419.234 where: short stacking energy: -154.209 Base-Backbone interact. energy: 0.542 local terms energy: -157.522195 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -564.940192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.940192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.371337 (E_RNA) where: Base-Base interactions energy: -412.488 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.003 local terms energy: -153.542532 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -565.524513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.524513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.148879 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.007 local terms energy: -149.256116 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -531.082084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.082084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.153342 (E_RNA) where: Base-Base interactions energy: -397.420 where: short stacking energy: -139.585 Base-Backbone interact. energy: 3.543 local terms energy: -137.276429 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -510.802129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.802129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.389522 (E_RNA) where: Base-Base interactions energy: -372.344 where: short stacking energy: -136.595 Base-Backbone interact. energy: -0.485 local terms energy: -139.560156 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -40.639 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: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -510.574302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.574302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.072002 (E_RNA) where: Base-Base interactions energy: -373.557 where: short stacking energy: -139.668 Base-Backbone interact. energy: -0.765 local terms energy: -139.135802 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -504.053275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.053275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.238132 (E_RNA) where: Base-Base interactions energy: -367.208 where: short stacking energy: -139.605 Base-Backbone interact. energy: -0.010 local terms energy: -139.020239 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -468.238081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.238081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.961899 (E_RNA) where: Base-Base interactions energy: -348.891 where: short stacking energy: -126.821 Base-Backbone interact. energy: 4.345 local terms energy: -125.415979 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -36.374 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: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -461.700450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.700450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.359261 (E_RNA) where: Base-Base interactions energy: -339.348 where: short stacking energy: -112.275 Base-Backbone interact. energy: -0.973 local terms energy: -122.037810 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -592.019609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.019609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183258 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.001 local terms energy: -165.349415 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -579.979879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.979879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.121423 (E_RNA) where: Base-Base interactions energy: -415.686 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.001 local terms energy: -164.998280 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -572.746116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.746116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.123172 (E_RNA) where: Base-Base interactions energy: -412.321 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.082 local terms energy: -160.719678 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -596.215696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.215696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.411444 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.002 local terms energy: -165.811607 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -520.617794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.617794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.502548 (E_RNA) where: Base-Base interactions energy: -394.293 where: short stacking energy: -141.284 Base-Backbone interact. energy: -1.500 local terms energy: -128.118817 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -515.453511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.453511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.814485 (E_RNA) where: Base-Base interactions energy: -387.650 where: short stacking energy: -139.548 Base-Backbone interact. energy: -0.606 local terms energy: -128.558407 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -514.522666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.522666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.865881 (E_RNA) where: Base-Base interactions energy: -379.176 where: short stacking energy: -141.338 Base-Backbone interact. energy: -0.245 local terms energy: -136.445130 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -494.238905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.238905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.128589 (E_RNA) where: Base-Base interactions energy: -369.399 where: short stacking energy: -129.087 Base-Backbone interact. energy: -0.428 local terms energy: -125.301141 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -496.983419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.983419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.618951 (E_RNA) where: Base-Base interactions energy: -359.767 where: short stacking energy: -138.084 Base-Backbone interact. energy: 1.363 local terms energy: -142.214273 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -473.016575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.016575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.543162 (E_RNA) where: Base-Base interactions energy: -352.781 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.279 local terms energy: -122.482501 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -597.624525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.624525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.739925 (E_RNA) where: Base-Base interactions energy: -421.778 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.002 local terms energy: -175.960201 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -575.184119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373412 (E_RNA) where: Base-Base interactions energy: -416.089 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.020 local terms energy: -159.264318 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -588.752761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.752761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.969440 (E_RNA) where: Base-Base interactions energy: -429.564 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.001 local terms energy: -159.405017 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -569.710439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.710439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.916348 (E_RNA) where: Base-Base interactions energy: -413.568 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.001 local terms energy: -156.347400 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -523.647403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.647403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.205607 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -144.841 Base-Backbone interact. energy: -2.692 local terms energy: -143.167520 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -536.821003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.821003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.098087 (E_RNA) where: Base-Base interactions energy: -396.986 where: short stacking energy: -144.730 Base-Backbone interact. energy: -0.053 local terms energy: -140.058452 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -500.150048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.150048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.273380 (E_RNA) where: Base-Base interactions energy: -357.898 where: short stacking energy: -126.376 Base-Backbone interact. energy: 1.523 local terms energy: -144.898457 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -38.340 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: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -477.605101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.605101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.833827 (E_RNA) where: Base-Base interactions energy: -356.189 where: short stacking energy: -126.921 Base-Backbone interact. energy: -0.153 local terms energy: -122.491647 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -35.676 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -482.409216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.409216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.219700 (E_RNA) where: Base-Base interactions energy: -350.941 where: short stacking energy: -133.986 Base-Backbone interact. energy: 1.737 local terms energy: -136.015608 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -446.881411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.881411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.213708 (E_RNA) where: Base-Base interactions energy: -326.549 where: short stacking energy: -123.526 Base-Backbone interact. energy: -0.938 local terms energy: -125.726948 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -590.898811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.898811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.120500 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.002 local terms energy: -170.639101 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -573.620431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.620431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.052712 (E_RNA) where: Base-Base interactions energy: -416.742 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.001 local terms energy: -158.090375 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -581.689728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.689728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.939446 (E_RNA) where: Base-Base interactions energy: -418.042 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.009 local terms energy: -164.293828 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -572.538197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.538197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.890025 (E_RNA) where: Base-Base interactions energy: -414.640 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.003 local terms energy: -158.246663 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -543.131296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.131296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.534951 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -152.098 Base-Backbone interact. energy: 0.340 local terms energy: -136.236501 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -524.263435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.263435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.414835 (E_RNA) where: Base-Base interactions energy: -378.022 where: short stacking energy: -137.320 Base-Backbone interact. energy: -0.710 local terms energy: -147.682569 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -43.166 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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -489.466903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.466903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.226520 (E_RNA) where: Base-Base interactions energy: -370.776 where: short stacking energy: -133.891 Base-Backbone interact. energy: 0.965 local terms energy: -123.415336 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -490.388870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.388870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.773421 (E_RNA) where: Base-Base interactions energy: -364.931 where: short stacking energy: -139.868 Base-Backbone interact. energy: -0.149 local terms energy: -129.693992 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -485.972711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.972711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.859626 (E_RNA) where: Base-Base interactions energy: -356.099 where: short stacking energy: -125.345 Base-Backbone interact. energy: 0.285 local terms energy: -131.045457 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -32.909 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -467.605073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.605073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.759909 (E_RNA) where: Base-Base interactions energy: -349.486 where: short stacking energy: -121.593 Base-Backbone interact. energy: -0.608 local terms energy: -122.166319 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -590.613364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.613364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.856977 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.578 local terms energy: -157.434182 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -588.399730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.399730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687119 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.001 local terms energy: -161.694951 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -572.686051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.686051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.078942 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.124 local terms energy: -156.350869 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -570.842861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.842861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.358419 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.014 local terms energy: -158.424733 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -539.962407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.962407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.200421 (E_RNA) where: Base-Base interactions energy: -404.477 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.251 local terms energy: -135.472455 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -531.146996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.146996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.921413 (E_RNA) where: Base-Base interactions energy: -388.060 where: short stacking energy: -140.285 Base-Backbone interact. energy: 1.347 local terms energy: -145.396345 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -493.731746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.731746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.299286 (E_RNA) where: Base-Base interactions energy: -359.221 where: short stacking energy: -133.959 Base-Backbone interact. energy: -0.209 local terms energy: -136.868726 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -36.263 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -484.577811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.577811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.016058 (E_RNA) where: Base-Base interactions energy: -368.297 where: short stacking energy: -130.812 Base-Backbone interact. energy: 0.985 local terms energy: -119.703215 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -473.548164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.548164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.108053 (E_RNA) where: Base-Base interactions energy: -356.287 where: short stacking energy: -129.684 Base-Backbone interact. energy: 0.821 local terms energy: -122.642605 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -478.020132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.020132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.958710 (E_RNA) where: Base-Base interactions energy: -358.768 where: short stacking energy: -120.793 Base-Backbone interact. energy: 1.011 local terms energy: -122.201807 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -587.924879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.924879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.424645 (E_RNA) where: Base-Base interactions energy: -424.329 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.577 local terms energy: -163.517938 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -49.276 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: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -587.281925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.902593 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.123 local terms energy: -168.694095 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -582.180871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.605493 (E_RNA) where: Base-Base interactions energy: -419.703 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.156 local terms energy: -162.746675 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -563.609452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.609452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900517 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.002 local terms energy: -151.275117 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -538.138377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.138377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.490249 (E_RNA) where: Base-Base interactions energy: -400.159 where: short stacking energy: -145.525 Base-Backbone interact. energy: -0.158 local terms energy: -138.173785 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -528.025038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.025038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.878181 (E_RNA) where: Base-Base interactions energy: -387.230 where: short stacking energy: -144.582 Base-Backbone interact. energy: 2.173 local terms energy: -144.028654 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -505.737930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.737930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.269145 (E_RNA) where: Base-Base interactions energy: -370.750 where: short stacking energy: -130.000 Base-Backbone interact. energy: 1.780 local terms energy: -140.298917 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -39.431 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -483.441969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.441969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.793642 (E_RNA) where: Base-Base interactions energy: -355.913 where: short stacking energy: -126.786 Base-Backbone interact. energy: -0.319 local terms energy: -128.562153 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -40.180 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: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -483.328474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.328474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.462309 (E_RNA) where: Base-Base interactions energy: -353.780 where: short stacking energy: -127.022 Base-Backbone interact. energy: -0.134 local terms energy: -130.548030 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -35.875 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: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -462.049311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.049311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.150518 (E_RNA) where: Base-Base interactions energy: -351.096 where: short stacking energy: -127.723 Base-Backbone interact. energy: 2.536 local terms energy: -119.590460 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -592.842166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.962131 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.003 local terms energy: -161.295262 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -596.998241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.998241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.255094 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.001 local terms energy: -168.590913 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -576.438782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.438782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.591647 (E_RNA) where: Base-Base interactions energy: -420.020 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.001 local terms energy: -156.569925 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -547.673721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.673721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.419465 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -159.359 Base-Backbone interact. energy: 1.290 local terms energy: -138.954776 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -41.399 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: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -563.364593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.364593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566469 (E_RNA) where: Base-Base interactions energy: -415.451 where: short stacking energy: -152.206 Base-Backbone interact. energy: 1.012 local terms energy: -150.087964 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -524.227323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.227323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.117283 (E_RNA) where: Base-Base interactions energy: -383.676 where: short stacking energy: -141.206 Base-Backbone interact. energy: -0.063 local terms energy: -142.386723 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -506.547173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.547173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.486833 (E_RNA) where: Base-Base interactions energy: -373.883 where: short stacking energy: -143.971 Base-Backbone interact. energy: 0.571 local terms energy: -135.228909 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -505.516601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.516601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.325629 (E_RNA) where: Base-Base interactions energy: -370.782 where: short stacking energy: -138.071 Base-Backbone interact. energy: 3.473 local terms energy: -143.638415 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -474.857865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.857865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.859588 (E_RNA) where: Base-Base interactions energy: -364.056 where: short stacking energy: -138.147 Base-Backbone interact. energy: 0.859 local terms energy: -112.661662 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -36.780 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: 117 Temperature: 1.350000 Total energy: -456.873576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.873576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.881442 (E_RNA) where: Base-Base interactions energy: -348.228 where: short stacking energy: -124.666 Base-Backbone interact. energy: 3.598 local terms energy: -116.251028 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -595.477605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.477605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.754459 (E_RNA) where: Base-Base interactions energy: -434.894 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.001 local terms energy: -162.056359 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -586.621981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.621981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.685011 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.001 local terms energy: -156.175528 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -581.179979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.179979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.374687 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.012 local terms energy: -163.456418 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -546.960821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.960821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.795323 (E_RNA) where: Base-Base interactions energy: -402.600 where: short stacking energy: -151.398 Base-Backbone interact. energy: 1.504 local terms energy: -146.699296 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -565.377939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.377939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.841891 (E_RNA) where: Base-Base interactions energy: -414.102 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.000 local terms energy: -152.535546 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -530.221136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.221136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.990977 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -136.440 Base-Backbone interact. energy: -1.082 local terms energy: -153.775548 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -42.477 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: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -508.121081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.121081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.381567 (E_RNA) where: Base-Base interactions energy: -387.236 where: short stacking energy: -140.076 Base-Backbone interact. energy: 1.556 local terms energy: -122.702272 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -487.986717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.986717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.654804 (E_RNA) where: Base-Base interactions energy: -355.619 where: short stacking energy: -129.036 Base-Backbone interact. energy: 0.862 local terms energy: -135.897833 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -38.829 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: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -484.722029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.722029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.460016 (E_RNA) where: Base-Base interactions energy: -347.145 where: short stacking energy: -120.810 Base-Backbone interact. energy: -0.011 local terms energy: -138.304344 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -485.555021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.555021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.843418 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -139.062 Base-Backbone interact. energy: 0.475 local terms energy: -117.115532 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 5.288 (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: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -590.018004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.018004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.191545 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.003 local terms energy: -169.929705 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -590.968721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.968721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.173455 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.042 local terms energy: -160.490075 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.347 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -582.281140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.645609 (E_RNA) where: Base-Base interactions energy: -421.486 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.001 local terms energy: -161.596407 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -575.065955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.065955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.297244 (E_RNA) where: Base-Base interactions energy: -416.175 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.006 local terms energy: -159.116844 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -534.622007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.622007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.203317 (E_RNA) where: Base-Base interactions energy: -397.126 where: short stacking energy: -143.017 Base-Backbone interact. energy: -0.229 local terms energy: -137.848986 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -40.508 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: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -522.100056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.100056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.465788 (E_RNA) where: Base-Base interactions energy: -386.122 where: short stacking energy: -137.159 Base-Backbone interact. energy: 0.204 local terms energy: -136.547930 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -39.316 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: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -511.120765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.120765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.229318 (E_RNA) where: Base-Base interactions energy: -374.829 where: short stacking energy: -131.925 Base-Backbone interact. energy: -1.557 local terms energy: -137.842931 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 3.109 (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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -491.840726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.840726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.479089 (E_RNA) where: Base-Base interactions energy: -357.708 where: short stacking energy: -126.715 Base-Backbone interact. energy: 1.640 local terms energy: -139.410727 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -477.729036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.729036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.097060 (E_RNA) where: Base-Base interactions energy: -343.146 where: short stacking energy: -129.456 Base-Backbone interact. energy: 0.242 local terms energy: -137.193006 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -41.650 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: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -474.639268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.639268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.184003 (E_RNA) where: Base-Base interactions energy: -353.921 where: short stacking energy: -126.484 Base-Backbone interact. energy: 1.632 local terms energy: -127.894897 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -594.639406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.639406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.797862 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.082 local terms energy: -167.610920 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -585.279686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.279686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.473963 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.001 local terms energy: -155.365997 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -583.960498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.960498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.318866 (E_RNA) where: Base-Base interactions energy: -421.350 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.006 local terms energy: -162.963076 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -572.352986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.352986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.556274 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.041 local terms energy: -157.490712 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -539.745538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.745538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.061361 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.059 local terms energy: -141.923882 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -518.830105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.830105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.465066 (E_RNA) where: Base-Base interactions energy: -383.010 where: short stacking energy: -134.761 Base-Backbone interact. energy: 0.374 local terms energy: -137.829519 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -488.920532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.920532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.505949 (E_RNA) where: Base-Base interactions energy: -358.769 where: short stacking energy: -123.862 Base-Backbone interact. energy: -0.233 local terms energy: -130.504009 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.518 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: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -513.272073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.272073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.061552 (E_RNA) where: Base-Base interactions energy: -373.216 where: short stacking energy: -132.609 Base-Backbone interact. energy: -0.893 local terms energy: -139.952427 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -38.853 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: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -469.795117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.795117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.662232 (E_RNA) where: Base-Base interactions energy: -345.385 where: short stacking energy: -124.353 Base-Backbone interact. energy: -0.233 local terms energy: -127.976004 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -452.575269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.575269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.252327 (E_RNA) where: Base-Base interactions energy: -349.803 where: short stacking energy: -122.968 Base-Backbone interact. energy: -0.069 local terms energy: -110.380497 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -592.924713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.924713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.024912 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.043 local terms energy: -165.499492 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -584.786411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.786411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.222798 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.034 local terms energy: -156.744836 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -577.511337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.511337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.688958 (E_RNA) where: Base-Base interactions energy: -419.517 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.004 local terms energy: -158.682482 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -554.762351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.762351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.148006 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.111 local terms energy: -135.094582 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -568.560223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.560223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.763878 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.590 local terms energy: -155.601395 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -495.766658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.766658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.428720 (E_RNA) where: Base-Base interactions energy: -367.302 where: short stacking energy: -129.937 Base-Backbone interact. energy: -0.624 local terms energy: -129.502498 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -504.147992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.147992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.848949 (E_RNA) where: Base-Base interactions energy: -372.355 where: short stacking energy: -132.312 Base-Backbone interact. energy: -0.406 local terms energy: -132.265638 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -488.804840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.804840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.691800 (E_RNA) where: Base-Base interactions energy: -356.028 where: short stacking energy: -129.524 Base-Backbone interact. energy: -0.518 local terms energy: -137.145151 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -477.991795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.991795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.596254 (E_RNA) where: Base-Base interactions energy: -363.982 where: short stacking energy: -130.953 Base-Backbone interact. energy: -0.300 local terms energy: -114.314354 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -421.877337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.877337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.852533 (E_RNA) where: Base-Base interactions energy: -313.798 where: short stacking energy: -110.383 Base-Backbone interact. energy: 0.060 local terms energy: -116.114315 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 7.975 (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: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -598.119725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.119725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305947 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.001 local terms energy: -161.079169 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -588.122506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.122506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.245874 (E_RNA) where: Base-Base interactions energy: -420.224 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.002 local terms energy: -168.019776 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -580.223031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.541053 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.001 local terms energy: -160.055587 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -551.736579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.736579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.300059 (E_RNA) where: Base-Base interactions energy: -405.600 where: short stacking energy: -153.195 Base-Backbone interact. energy: 0.495 local terms energy: -147.194550 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -42.485 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: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -566.590254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.590254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.664563 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -147.694 Base-Backbone interact. energy: -0.000 local terms energy: -163.996306 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -514.594179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.594179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.354308 (E_RNA) where: Base-Base interactions energy: -373.203 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.495 local terms energy: -143.656679 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 2.760 (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: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -505.867034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.867034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.689166 (E_RNA) where: Base-Base interactions energy: -378.996 where: short stacking energy: -141.908 Base-Backbone interact. energy: 0.398 local terms energy: -128.805158 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -508.327083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.327083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.638985 (E_RNA) where: Base-Base interactions energy: -377.466 where: short stacking energy: -133.444 Base-Backbone interact. energy: 0.930 local terms energy: -132.187904 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -426.853868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.853868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.878826 (E_RNA) where: Base-Base interactions energy: -312.701 where: short stacking energy: -108.108 Base-Backbone interact. energy: -0.803 local terms energy: -117.549366 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -485.886191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.886191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.412745 (E_RNA) where: Base-Base interactions energy: -357.580 where: short stacking energy: -134.951 Base-Backbone interact. energy: -0.108 local terms energy: -130.398550 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -597.011992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.011992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.319719 (E_RNA) where: Base-Base interactions energy: -429.562 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.122 local terms energy: -167.634798 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -588.427052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.427052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.792653 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.123 local terms energy: -164.849199 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -570.601171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.601171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.898020 (E_RNA) where: Base-Base interactions energy: -416.674 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.002 local terms energy: -154.222261 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -583.308902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.308902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.544488 (E_RNA) where: Base-Base interactions energy: -426.223 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.244 local terms energy: -157.077677 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -547.528956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.528956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.310428 (E_RNA) where: Base-Base interactions energy: -397.302 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.413 local terms energy: -150.595464 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -516.039116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.039116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.966819 (E_RNA) where: Base-Base interactions energy: -373.095 where: short stacking energy: -130.704 Base-Backbone interact. energy: 0.807 local terms energy: -144.679452 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -42.051 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: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -498.763971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.763971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.698541 (E_RNA) where: Base-Base interactions energy: -365.870 where: short stacking energy: -132.562 Base-Backbone interact. energy: 6.928 local terms energy: -140.756454 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -508.447736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.447736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.018891 (E_RNA) where: Base-Base interactions energy: -383.547 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.652 local terms energy: -125.859521 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -428.211089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.211089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.985640 (E_RNA) where: Base-Base interactions energy: -316.067 where: short stacking energy: -109.748 Base-Backbone interact. energy: -0.378 local terms energy: -116.540429 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -491.243204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.243204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.996456 (E_RNA) where: Base-Base interactions energy: -361.544 where: short stacking energy: -136.400 Base-Backbone interact. energy: -0.441 local terms energy: -130.011596 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -594.755831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.755831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.836909 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.007 local terms energy: -166.575866 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -591.180203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.180203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496791 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.001 local terms energy: -156.075901 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -576.195069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.195069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.416658 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.002 local terms energy: -153.597653 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -575.493056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.699299 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.042 local terms energy: -160.569922 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -535.656672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.656672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.872302 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.103 local terms energy: -140.716409 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -517.350793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.350793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.565118 (E_RNA) where: Base-Base interactions energy: -379.912 where: short stacking energy: -134.656 Base-Backbone interact. energy: -0.401 local terms energy: -137.253020 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -40.584 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: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -499.780479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.780479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.879865 (E_RNA) where: Base-Base interactions energy: -354.501 where: short stacking energy: -126.725 Base-Backbone interact. energy: 0.242 local terms energy: -149.620551 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -499.495749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.495749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.767558 (E_RNA) where: Base-Base interactions energy: -362.774 where: short stacking energy: -134.347 Base-Backbone interact. energy: -0.732 local terms energy: -138.565783 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -487.100538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.100538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.298615 (E_RNA) where: Base-Base interactions energy: -366.052 where: short stacking energy: -128.633 Base-Backbone interact. energy: 0.288 local terms energy: -125.534107 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -411.131907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.131907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.892594 (E_RNA) where: Base-Base interactions energy: -301.128 where: short stacking energy: -109.303 Base-Backbone interact. energy: -0.341 local terms energy: -116.423561 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 6.761 (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: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -594.847898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.847898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.912163 (E_RNA) where: Base-Base interactions energy: -425.399 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.004 local terms energy: -169.509025 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -584.176760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.176760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.640337 (E_RNA) where: Base-Base interactions energy: -421.426 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.000 local terms energy: -163.213641 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -581.943326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.943326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.009109 (E_RNA) where: Base-Base interactions energy: -423.082 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.001 local terms energy: -158.926673 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -546.759170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.759170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.483550 (E_RNA) where: Base-Base interactions energy: -398.305 where: short stacking energy: -150.010 Base-Backbone interact. energy: 0.901 local terms energy: -150.079581 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -41.715 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: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -565.706012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.706012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.096625 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.019 local terms energy: -149.880094 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -508.190912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.190912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.314472 (E_RNA) where: Base-Base interactions energy: -372.399 where: short stacking energy: -136.087 Base-Backbone interact. energy: -0.439 local terms energy: -140.476557 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -507.998912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.998912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.312545 (E_RNA) where: Base-Base interactions energy: -372.266 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.357 local terms energy: -136.689863 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -36.730 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: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -496.410388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.410388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.870856 (E_RNA) where: Base-Base interactions energy: -367.918 where: short stacking energy: -136.258 Base-Backbone interact. energy: -0.321 local terms energy: -128.632424 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -468.281508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.281508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.379643 (E_RNA) where: Base-Base interactions energy: -357.925 where: short stacking energy: -131.864 Base-Backbone interact. energy: -0.601 local terms energy: -112.854504 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -405.783965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.783965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.482158 (E_RNA) where: Base-Base interactions energy: -304.813 where: short stacking energy: -104.528 Base-Backbone interact. energy: -0.547 local terms energy: -104.122250 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 3.698 (S_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: 126 Temperature: 0.900000 Total energy: -588.983136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.983136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.100219 (E_RNA) where: Base-Base interactions energy: -422.653 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.001 local terms energy: -166.446453 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -590.784765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.784765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.223478 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.004 local terms energy: -162.985478 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -577.354085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.354085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.930049 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.156 local terms energy: -154.680625 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -48.240 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: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -544.160298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.160298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.735303 (E_RNA) where: Base-Base interactions energy: -396.100 where: short stacking energy: -147.146 Base-Backbone interact. energy: -0.107 local terms energy: -148.528824 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -567.604674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.604674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.909030 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.052 local terms energy: -150.199944 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -515.130067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.130067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.789866 (E_RNA) where: Base-Base interactions energy: -367.512 where: short stacking energy: -142.982 Base-Backbone interact. energy: -0.637 local terms energy: -150.640464 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 3.660 (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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -486.555800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.555800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.014488 (E_RNA) where: Base-Base interactions energy: -359.697 where: short stacking energy: -129.137 Base-Backbone interact. energy: 0.296 local terms energy: -127.613629 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -508.509376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.509376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.287849 (E_RNA) where: Base-Base interactions energy: -384.822 where: short stacking energy: -138.327 Base-Backbone interact. energy: -0.856 local terms energy: -124.280633 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -474.509853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.509853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.146682 (E_RNA) where: Base-Base interactions energy: -357.643 where: short stacking energy: -122.727 Base-Backbone interact. energy: 1.128 local terms energy: -119.631630 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -33.380 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: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -430.383710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.383710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.070215 (E_RNA) where: Base-Base interactions energy: -321.779 where: short stacking energy: -113.366 Base-Backbone interact. energy: 1.084 local terms energy: -112.374857 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -31.308 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: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -594.656936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.656936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.794460 (E_RNA) where: Base-Base interactions energy: -432.415 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.000 local terms energy: -162.379413 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -575.788039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.788039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.167841 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.002 local terms energy: -162.769637 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -581.427613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.427613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597272 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.002 local terms energy: -157.279594 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -572.425014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.017761 (E_RNA) where: Base-Base interactions energy: -418.578 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.088 local terms energy: -154.351722 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -539.059670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.059670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.362683 (E_RNA) where: Base-Base interactions energy: -399.914 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.496 local terms energy: -138.952562 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -510.670662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.670662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.297933 (E_RNA) where: Base-Base interactions energy: -371.073 where: short stacking energy: -137.529 Base-Backbone interact. energy: 1.782 local terms energy: -142.006301 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -37.370 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: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -495.565502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.565502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.489535 (E_RNA) where: Base-Base interactions energy: -364.510 where: short stacking energy: -132.432 Base-Backbone interact. energy: 0.040 local terms energy: -132.019510 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -488.131756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.131756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.047129 (E_RNA) where: Base-Base interactions energy: -366.339 where: short stacking energy: -137.679 Base-Backbone interact. energy: 0.859 local terms energy: -127.567563 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 4.915 (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: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -498.126413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.126413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.963886 (E_RNA) where: Base-Base interactions energy: -370.717 where: short stacking energy: -133.003 Base-Backbone interact. energy: 2.287 local terms energy: -130.712762 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -431.866373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.866373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.474259 (E_RNA) where: Base-Base interactions energy: -316.541 where: short stacking energy: -107.343 Base-Backbone interact. energy: -0.360 local terms energy: -118.573968 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -597.042659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.042659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.128517 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.001 local terms energy: -166.124092 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -53.509 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -581.871706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.871706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.988152 (E_RNA) where: Base-Base interactions energy: -415.558 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.016 local terms energy: -169.283438 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.869 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -582.356849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.356849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662735 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.000 local terms energy: -162.108483 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -563.731560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.731560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.012164 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.004 local terms energy: -147.494690 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -539.785931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.785931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.675244 (E_RNA) where: Base-Base interactions energy: -399.082 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.023 local terms energy: -141.570320 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -40.739 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: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -507.782531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.782531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.644599 (E_RNA) where: Base-Base interactions energy: -365.764 where: short stacking energy: -134.782 Base-Backbone interact. energy: -0.104 local terms energy: -143.776403 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -38.641 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: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -496.953058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.953058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.529297 (E_RNA) where: Base-Base interactions energy: -362.644 where: short stacking energy: -134.776 Base-Backbone interact. energy: -0.021 local terms energy: -136.864297 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -508.652664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.652664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.724316 (E_RNA) where: Base-Base interactions energy: -380.196 where: short stacking energy: -139.345 Base-Backbone interact. energy: 2.746 local terms energy: -132.274391 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -43.278 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: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -490.625471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.625471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.780861 (E_RNA) where: Base-Base interactions energy: -361.247 where: short stacking energy: -138.060 Base-Backbone interact. energy: 1.527 local terms energy: -134.060977 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -432.574000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.574000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.713296 (E_RNA) where: Base-Base interactions energy: -311.919 where: short stacking energy: -113.239 Base-Backbone interact. energy: 1.765 local terms energy: -129.559134 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -597.847056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.847056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.108033 (E_RNA) where: Base-Base interactions energy: -432.018 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.001 local terms energy: -166.104496 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -584.497013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.497013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.795768 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.043 local terms energy: -155.073501 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -575.259940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.259940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.543943 (E_RNA) where: Base-Base interactions energy: -420.478 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.002 local terms energy: -155.063213 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -545.818483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.818483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.737971 (E_RNA) where: Base-Base interactions energy: -400.081 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.167 local terms energy: -146.490424 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -44.690 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: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -561.041824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.041824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.334481 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.215 local terms energy: -153.884966 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -518.361487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.361487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.147916 (E_RNA) where: Base-Base interactions energy: -380.964 where: short stacking energy: -140.429 Base-Backbone interact. energy: 1.497 local terms energy: -139.680414 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -38.609 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: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -497.805083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.805083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.264365 (E_RNA) where: Base-Base interactions energy: -360.764 where: short stacking energy: -134.335 Base-Backbone interact. energy: -0.117 local terms energy: -138.383306 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -482.291147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.291147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.485118 (E_RNA) where: Base-Base interactions energy: -359.231 where: short stacking energy: -124.938 Base-Backbone interact. energy: -0.661 local terms energy: -125.377294 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -475.043032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.043032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.545163 (E_RNA) where: Base-Base interactions energy: -349.490 where: short stacking energy: -123.091 Base-Backbone interact. energy: 8.238 local terms energy: -138.293068 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -400.858355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.858355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.179492 (E_RNA) where: Base-Base interactions energy: -305.085 where: short stacking energy: -105.692 Base-Backbone interact. energy: -0.581 local terms energy: -102.513392 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -596.958730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.103943 (E_RNA) where: Base-Base interactions energy: -430.150 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.001 local terms energy: -166.953671 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -589.905879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.905879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.971982 (E_RNA) where: Base-Base interactions energy: -422.582 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.042 local terms energy: -167.348294 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -578.006411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.006411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.375690 (E_RNA) where: Base-Base interactions energy: -425.016 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.001 local terms energy: -153.359313 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -48.836 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -556.464899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.464899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.784182 (E_RNA) where: Base-Base interactions energy: -404.393 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.009 local terms energy: -152.382409 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -564.426996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.426996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.152592 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.293 local terms energy: -148.257235 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.523 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: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -519.036969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.036969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.148447 (E_RNA) where: Base-Base interactions energy: -381.743 where: short stacking energy: -137.422 Base-Backbone interact. energy: 0.198 local terms energy: -139.604284 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -498.669104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.669104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.548212 (E_RNA) where: Base-Base interactions energy: -363.724 where: short stacking energy: -139.066 Base-Backbone interact. energy: 2.284 local terms energy: -139.108268 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -37.788 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: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -486.618748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.618748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.145110 (E_RNA) where: Base-Base interactions energy: -366.766 where: short stacking energy: -136.922 Base-Backbone interact. energy: -0.936 local terms energy: -119.443719 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -483.003295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.003295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.514282 (E_RNA) where: Base-Base interactions energy: -349.155 where: short stacking energy: -127.800 Base-Backbone interact. energy: 0.076 local terms energy: -134.435258 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -412.966446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.966446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.130319 (E_RNA) where: Base-Base interactions energy: -304.455 where: short stacking energy: -107.975 Base-Backbone interact. energy: -0.049 local terms energy: -114.626807 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 6.164 (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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -592.621537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.621537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.897353 (E_RNA) where: Base-Base interactions energy: -434.560 where: short stacking energy: -171.570 Base-Backbone interact. energy: -0.001 local terms energy: -158.335798 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -589.547553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.547553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.841573 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.001 local terms energy: -153.744685 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -578.159083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.159083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.354412 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -156.665 Base-Backbone interact. energy: -0.001 local terms energy: -161.352792 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -571.437223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.437223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.819314 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.012 local terms energy: -154.999665 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -47.448 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: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -548.110246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.110246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.736892 (E_RNA) where: Base-Base interactions energy: -403.123 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.038 local terms energy: -145.576278 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -503.380214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.380214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.305999 (E_RNA) where: Base-Base interactions energy: -365.479 where: short stacking energy: -129.787 Base-Backbone interact. energy: 2.850 local terms energy: -141.677078 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -495.411185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.411185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.602444 (E_RNA) where: Base-Base interactions energy: -367.562 where: short stacking energy: -131.481 Base-Backbone interact. energy: 1.643 local terms energy: -130.683095 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -38.885 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: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -480.035849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.035849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.238323 (E_RNA) where: Base-Base interactions energy: -360.849 where: short stacking energy: -133.193 Base-Backbone interact. energy: 0.040 local terms energy: -121.021502 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -490.720069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.720069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.622774 (E_RNA) where: Base-Base interactions energy: -372.001 where: short stacking energy: -130.620 Base-Backbone interact. energy: -0.138 local terms energy: -119.483418 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -35.263 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -412.430467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.430467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.234385 (E_RNA) where: Base-Base interactions energy: -306.086 where: short stacking energy: -111.980 Base-Backbone interact. energy: 0.879 local terms energy: -118.027565 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 10.804 (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: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -589.931215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.931215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.103660 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.001 local terms energy: -160.860951 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -594.793519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.793519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.046296 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.281 local terms energy: -163.224899 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -571.736533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.736533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.063533 (E_RNA) where: Base-Base interactions energy: -421.763 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.004 local terms energy: -150.296977 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -574.572625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.572625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.828001 (E_RNA) where: Base-Base interactions energy: -407.459 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.002 local terms energy: -167.367232 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -548.911232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.911232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.312489 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.027 local terms energy: -138.778514 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -517.665208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.665208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.514725 (E_RNA) where: Base-Base interactions energy: -385.521 where: short stacking energy: -141.290 Base-Backbone interact. energy: 0.619 local terms energy: -133.613152 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -515.618332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.618332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.123318 (E_RNA) where: Base-Base interactions energy: -380.034 where: short stacking energy: -137.490 Base-Backbone interact. energy: -0.043 local terms energy: -136.045783 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -490.102749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.102749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.291766 (E_RNA) where: Base-Base interactions energy: -373.593 where: short stacking energy: -137.127 Base-Backbone interact. energy: 2.801 local terms energy: -120.499545 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -40.239 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: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -478.832543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.832543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.532397 (E_RNA) where: Base-Base interactions energy: -355.474 where: short stacking energy: -130.576 Base-Backbone interact. energy: 4.249 local terms energy: -129.307017 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -37.558 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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -384.147041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.147041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.727021 (E_RNA) where: Base-Base interactions energy: -276.448 where: short stacking energy: -99.674 Base-Backbone interact. energy: 8.443 local terms energy: -121.722494 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -590.893822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.893822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057095 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.002 local terms energy: -163.856205 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -590.021320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.021320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237566 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.211 local terms energy: -165.648761 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -579.572286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.572286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.747604 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.002 local terms energy: -160.275527 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -567.875359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.875359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.256830 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.005 local terms energy: -151.345593 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -557.889471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.889471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.560012 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.006 local terms energy: -152.243946 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -519.641130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.641130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.411259 (E_RNA) where: Base-Base interactions energy: -376.630 where: short stacking energy: -137.762 Base-Backbone interact. energy: -0.458 local terms energy: -145.322632 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -39.388 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -510.695859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.695859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.981787 (E_RNA) where: Base-Base interactions energy: -370.493 where: short stacking energy: -138.039 Base-Backbone interact. energy: -0.294 local terms energy: -143.194542 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -514.184369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.184369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.617684 (E_RNA) where: Base-Base interactions energy: -382.964 where: short stacking energy: -136.796 Base-Backbone interact. energy: 1.012 local terms energy: -132.665662 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -498.933195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.933195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.535424 (E_RNA) where: Base-Base interactions energy: -378.207 where: short stacking energy: -132.257 Base-Backbone interact. energy: 1.645 local terms energy: -126.730657 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -416.086523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.086523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.008917 (E_RNA) where: Base-Base interactions energy: -298.235 where: short stacking energy: -105.290 Base-Backbone interact. energy: -0.649 local terms energy: -123.124675 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -589.829371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.829371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.983716 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.001 local terms energy: -167.492658 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -589.199692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.427170 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.003 local terms energy: -164.456042 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -572.348262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.348262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.626007 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.043 local terms energy: -162.288762 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -570.435816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.435816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.760894 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.001 local terms energy: -153.316537 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -558.673467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.673467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.061153 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.011 local terms energy: -143.720495 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -48.226 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: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -528.568310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.568310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.296215 (E_RNA) where: Base-Base interactions energy: -387.826 where: short stacking energy: -141.675 Base-Backbone interact. energy: -0.432 local terms energy: -142.039124 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -40.726 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: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -502.254415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.254415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.687962 (E_RNA) where: Base-Base interactions energy: -369.863 where: short stacking energy: -136.060 Base-Backbone interact. energy: 1.341 local terms energy: -135.166201 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -37.243 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: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -495.925991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.925991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.633011 (E_RNA) where: Base-Base interactions energy: -368.663 where: short stacking energy: -132.875 Base-Backbone interact. energy: 3.942 local terms energy: -131.912194 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -37.488 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: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -499.063937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.063937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.747787 (E_RNA) where: Base-Base interactions energy: -369.222 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.808 local terms energy: -129.718013 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -40.467 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -423.969875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.969875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.912837 (E_RNA) where: Base-Base interactions energy: -312.963 where: short stacking energy: -109.413 Base-Backbone interact. energy: 0.087 local terms energy: -119.037503 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 7.943 (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: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -595.736260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767259 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.008 local terms energy: -165.292316 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -591.415628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.415628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.603299 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.002 local terms energy: -168.533351 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -573.126049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.126049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251042 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -160.883 Base-Backbone interact. energy: 0.769 local terms energy: -155.368758 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -558.982084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.982084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.374362 (E_RNA) where: Base-Base interactions energy: -417.307 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.009 local terms energy: -142.058095 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -565.428798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.428798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.989053 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.002 local terms energy: -155.388209 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -50.044 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: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -513.534515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.534515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.238968 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -139.460 Base-Backbone interact. energy: -0.314 local terms energy: -133.307812 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -505.225247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.225247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.761447 (E_RNA) where: Base-Base interactions energy: -366.853 where: short stacking energy: -134.200 Base-Backbone interact. energy: 0.254 local terms energy: -139.162789 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -496.456530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.456530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.965750 (E_RNA) where: Base-Base interactions energy: -371.271 where: short stacking energy: -135.963 Base-Backbone interact. energy: 0.890 local terms energy: -132.694897 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -481.577243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.577243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.255082 (E_RNA) where: Base-Base interactions energy: -363.815 where: short stacking energy: -129.736 Base-Backbone interact. energy: 1.032 local terms energy: -119.472551 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -36.064 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -408.046782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.046782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.863613 (E_RNA) where: Base-Base interactions energy: -302.964 where: short stacking energy: -113.901 Base-Backbone interact. energy: 3.646 local terms energy: -115.545809 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 6.817 (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: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -591.430221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.606726 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.002 local terms energy: -167.181389 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -585.437794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.437794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.702951 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.239 local terms energy: -161.246545 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -583.253970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.253970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.463220 (E_RNA) where: Base-Base interactions energy: -414.483 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.002 local terms energy: -168.978711 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -50.053 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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -577.651278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.651278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.205546 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.001 local terms energy: -157.944940 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -572.052761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.052761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.273193 (E_RNA) where: Base-Base interactions energy: -410.482 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.157 local terms energy: -161.635095 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.061 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: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -518.007840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.007840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.308869 (E_RNA) where: Base-Base interactions energy: -377.766 where: short stacking energy: -135.390 Base-Backbone interact. energy: -1.149 local terms energy: -141.373632 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -506.334359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.334359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.888306 (E_RNA) where: Base-Base interactions energy: -377.525 where: short stacking energy: -135.087 Base-Backbone interact. energy: 5.129 local terms energy: -134.492848 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -511.581311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.581311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.068457 (E_RNA) where: Base-Base interactions energy: -383.986 where: short stacking energy: -143.904 Base-Backbone interact. energy: 4.578 local terms energy: -133.659905 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -39.450 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: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -495.485105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.485105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.205373 (E_RNA) where: Base-Base interactions energy: -370.300 where: short stacking energy: -136.236 Base-Backbone interact. energy: 5.662 local terms energy: -131.568073 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -382.032512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.032512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.772195 (E_RNA) where: Base-Base interactions energy: -292.572 where: short stacking energy: -110.933 Base-Backbone interact. energy: -0.320 local terms energy: -93.879925 where: bonds (distance) C4'-P energy: -4.940 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 4.740 (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: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -589.932720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.932720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.166306 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.167 local terms energy: -162.597971 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -588.633954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.633954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.724855 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.290 local terms energy: -160.143832 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -579.363080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.363080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.852339 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -159.313 Base-Backbone interact. energy: 0.827 local terms energy: -163.326906 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -580.641335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.641335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.173522 (E_RNA) where: Base-Base interactions energy: -417.909 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.246 local terms energy: -163.018648 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -52.553 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -580.164387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.593555 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.280 local terms energy: -166.759058 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -520.292867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.292867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.548210 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -141.863 Base-Backbone interact. energy: 1.122 local terms energy: -141.769377 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -519.481757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.481757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.637107 (E_RNA) where: Base-Base interactions energy: -380.068 where: short stacking energy: -144.516 Base-Backbone interact. energy: 0.241 local terms energy: -139.810354 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -513.627244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.627244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.116036 (E_RNA) where: Base-Base interactions energy: -375.273 where: short stacking energy: -140.529 Base-Backbone interact. energy: 4.732 local terms energy: -143.575639 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -511.507961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.507961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.440819 (E_RNA) where: Base-Base interactions energy: -385.412 where: short stacking energy: -138.926 Base-Backbone interact. energy: -0.474 local terms energy: -126.555405 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -381.895077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.895077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.923986 (E_RNA) where: Base-Base interactions energy: -286.392 where: short stacking energy: -96.659 Base-Backbone interact. energy: 0.042 local terms energy: -98.573592 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -590.260596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.260596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.513339 (E_RNA) where: Base-Base interactions energy: -421.462 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.008 local terms energy: -169.043855 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -581.892599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.015798 (E_RNA) where: Base-Base interactions energy: -429.350 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.002 local terms energy: -154.387724 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -597.555393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.555393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.685990 (E_RNA) where: Base-Base interactions energy: -427.629 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.004 local terms energy: -170.052839 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -581.019362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.019362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.042673 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.004 local terms energy: -166.280721 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -515.517766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.517766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.665676 (E_RNA) where: Base-Base interactions energy: -392.016 where: short stacking energy: -142.235 Base-Backbone interact. energy: 1.705 local terms energy: -128.354227 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -40.728 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: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -569.452440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.452440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.649190 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.165 local terms energy: -146.559253 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -512.397693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.397693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.983055 (E_RNA) where: Base-Base interactions energy: -371.842 where: short stacking energy: -137.776 Base-Backbone interact. energy: 0.157 local terms energy: -141.388471 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -503.074403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.074403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.712787 (E_RNA) where: Base-Base interactions energy: -374.134 where: short stacking energy: -134.844 Base-Backbone interact. energy: -0.466 local terms energy: -130.198647 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -478.565651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.565651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.659716 (E_RNA) where: Base-Base interactions energy: -357.220 where: short stacking energy: -129.830 Base-Backbone interact. energy: -0.320 local terms energy: -124.119580 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -34.724 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: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -410.169129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.169129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.797453 (E_RNA) where: Base-Base interactions energy: -326.006 where: short stacking energy: -108.093 Base-Backbone interact. energy: 2.366 local terms energy: -94.157622 where: bonds (distance) C4'-P energy: -6.556 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 7.628 (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: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -596.416844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.416844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.741034 (E_RNA) where: Base-Base interactions energy: -429.907 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.000 local terms energy: -166.834191 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -584.476711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.476711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.713174 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.002 local terms energy: -161.518392 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -571.100408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.100408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.394969 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.001 local terms energy: -143.938880 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -562.808417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.808417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293092 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.016 local terms energy: -141.155749 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -545.205380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.205380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.358155 (E_RNA) where: Base-Base interactions energy: -396.469 where: short stacking energy: -145.260 Base-Backbone interact. energy: -0.421 local terms energy: -148.468414 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -560.549327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.549327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.687910 (E_RNA) where: Base-Base interactions energy: -407.645 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.002 local terms energy: -153.730588 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -508.912649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.912649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.240764 (E_RNA) where: Base-Base interactions energy: -381.407 where: short stacking energy: -134.708 Base-Backbone interact. energy: 0.050 local terms energy: -128.503424 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -497.060212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.060212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.694832 (E_RNA) where: Base-Base interactions energy: -366.492 where: short stacking energy: -133.182 Base-Backbone interact. energy: -0.966 local terms energy: -132.235972 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -486.306448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.306448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.302132 (E_RNA) where: Base-Base interactions energy: -379.884 where: short stacking energy: -141.069 Base-Backbone interact. energy: 3.154 local terms energy: -115.971056 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -392.054185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.054185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.805425 (E_RNA) where: Base-Base interactions energy: -290.914 where: short stacking energy: -111.973 Base-Backbone interact. energy: -0.036 local terms energy: -108.855657 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -592.267347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.267347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.385072 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.002 local terms energy: -160.674569 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -579.479164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.675799 (E_RNA) where: Base-Base interactions energy: -422.844 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.001 local terms energy: -156.830769 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -574.109083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.109083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.155582 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.058 local terms energy: -154.559304 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -561.326972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.326972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.447969 (E_RNA) where: Base-Base interactions energy: -408.965 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.350 local terms energy: -152.419380 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -570.759432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.759432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032471 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.001 local terms energy: -155.317456 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -533.427627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.427627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.914764 (E_RNA) where: Base-Base interactions energy: -391.564 where: short stacking energy: -141.222 Base-Backbone interact. energy: -0.827 local terms energy: -141.523451 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -526.433126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.433126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.888462 (E_RNA) where: Base-Base interactions energy: -381.947 where: short stacking energy: -145.365 Base-Backbone interact. energy: 3.824 local terms energy: -148.765718 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -39.111 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: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -507.637469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.637469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.384662 (E_RNA) where: Base-Base interactions energy: -376.825 where: short stacking energy: -148.524 Base-Backbone interact. energy: 0.464 local terms energy: -132.023423 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -487.384878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.384878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.243707 (E_RNA) where: Base-Base interactions energy: -369.601 where: short stacking energy: -139.749 Base-Backbone interact. energy: 1.055 local terms energy: -122.697476 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -385.708111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.708111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.211183 (E_RNA) where: Base-Base interactions energy: -292.060 where: short stacking energy: -96.411 Base-Backbone interact. energy: 0.062 local terms energy: -102.213816 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -598.882905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.882905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.932714 (E_RNA) where: Base-Base interactions energy: -433.982 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.007 local terms energy: -164.943840 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -587.874268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.255380 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.001 local terms energy: -166.516285 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -48.874 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: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -576.308842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.308842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.890863 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.238 local terms energy: -156.764782 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -583.454009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.454009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.547491 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.006 local terms energy: -165.112115 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -561.154469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.154469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.338230 (E_RNA) where: Base-Base interactions energy: -405.410 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.007 local terms energy: -155.981072 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -513.506920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.506920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.928234 (E_RNA) where: Base-Base interactions energy: -382.091 where: short stacking energy: -142.248 Base-Backbone interact. energy: 2.560 local terms energy: -134.397614 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -511.059152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.059152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.787213 (E_RNA) where: Base-Base interactions energy: -375.818 where: short stacking energy: -141.979 Base-Backbone interact. energy: 1.815 local terms energy: -139.784356 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -43.291 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: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -512.710855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.710855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.413803 (E_RNA) where: Base-Base interactions energy: -369.593 where: short stacking energy: -138.414 Base-Backbone interact. energy: 0.957 local terms energy: -144.777934 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -484.195187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.195187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.853441 (E_RNA) where: Base-Base interactions energy: -359.473 where: short stacking energy: -139.915 Base-Backbone interact. energy: 0.305 local terms energy: -127.685358 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -40.090 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -399.353120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.353120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.421205 (E_RNA) where: Base-Base interactions energy: -297.833 where: short stacking energy: -106.512 Base-Backbone interact. energy: 1.210 local terms energy: -115.798920 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 13.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -596.168321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.168321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.326636 (E_RNA) where: Base-Base interactions energy: -422.150 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.001 local terms energy: -174.175528 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -588.847672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.847672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.111655 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.003 local terms energy: -157.820038 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -48.214 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: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -577.389564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.796182 (E_RNA) where: Base-Base interactions energy: -413.571 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.001 local terms energy: -164.223746 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -583.348821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.348821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615710 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.240 local terms energy: -156.343713 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -553.592557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.592557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.156352 (E_RNA) where: Base-Base interactions energy: -401.632 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.577 local terms energy: -153.149589 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -503.587131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.587131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.354470 (E_RNA) where: Base-Base interactions energy: -369.984 where: short stacking energy: -128.165 Base-Backbone interact. energy: 2.266 local terms energy: -136.636569 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -510.499477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.499477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.910397 (E_RNA) where: Base-Base interactions energy: -369.712 where: short stacking energy: -137.808 Base-Backbone interact. energy: 1.547 local terms energy: -143.746042 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -41.376 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: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -494.649959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.649959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.668977 (E_RNA) where: Base-Base interactions energy: -374.801 where: short stacking energy: -138.835 Base-Backbone interact. energy: -1.707 local terms energy: -124.160795 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -495.936888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.936888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.874208 (E_RNA) where: Base-Base interactions energy: -362.059 where: short stacking energy: -130.097 Base-Backbone interact. energy: -0.762 local terms energy: -139.053236 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -408.509278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.509278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.471656 (E_RNA) where: Base-Base interactions energy: -304.137 where: short stacking energy: -113.507 Base-Backbone interact. energy: -1.026 local terms energy: -113.308812 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 9.962 (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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -596.653927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.653927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.899908 (E_RNA) where: Base-Base interactions energy: -431.070 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.001 local terms energy: -165.829378 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -589.670791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.954445 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.041 local terms energy: -160.897016 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -582.475703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.475703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.841425 (E_RNA) where: Base-Base interactions energy: -420.496 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.041 local terms energy: -162.304425 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.607 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: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -566.598207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.598207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943463 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.001 local terms energy: -148.246733 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -561.923165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.923165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.151538 (E_RNA) where: Base-Base interactions energy: -415.994 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.022 local terms energy: -146.135837 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -514.240371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.240371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.580586 (E_RNA) where: Base-Base interactions energy: -375.716 where: short stacking energy: -140.873 Base-Backbone interact. energy: 0.104 local terms energy: -140.969340 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -492.410543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.410543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.975878 (E_RNA) where: Base-Base interactions energy: -358.777 where: short stacking energy: -134.457 Base-Backbone interact. energy: 1.018 local terms energy: -136.216291 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -35.883 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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -497.723646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.723646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.860607 (E_RNA) where: Base-Base interactions energy: -366.531 where: short stacking energy: -127.419 Base-Backbone interact. energy: 3.875 local terms energy: -136.204261 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -41.237 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: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -498.376005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.376005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.210391 (E_RNA) where: Base-Base interactions energy: -368.722 where: short stacking energy: -128.378 Base-Backbone interact. energy: 3.169 local terms energy: -134.657964 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -38.856 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: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -388.783152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.783152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.003861 (E_RNA) where: Base-Base interactions energy: -291.141 where: short stacking energy: -99.977 Base-Backbone interact. energy: -0.033 local terms energy: -101.830314 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 4.221 (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: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -592.767754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.767754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.962234 (E_RNA) where: Base-Base interactions energy: -430.469 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.589 local terms energy: -161.904034 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -583.667161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.667161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.856435 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.261 local terms energy: -154.351797 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -571.639455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.639455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.293472 (E_RNA) where: Base-Base interactions energy: -424.152 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.042 local terms energy: -148.099046 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -49.290 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: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -574.980409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.980409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433772 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.006 local terms energy: -154.218735 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -570.952847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.952847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.184275 (E_RNA) where: Base-Base interactions energy: -408.823 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.021 local terms energy: -162.339810 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -505.977444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.977444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.176695 (E_RNA) where: Base-Base interactions energy: -374.781 where: short stacking energy: -134.201 Base-Backbone interact. energy: -0.495 local terms energy: -135.901010 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -498.239167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.239167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.149814 (E_RNA) where: Base-Base interactions energy: -358.715 where: short stacking energy: -130.560 Base-Backbone interact. energy: -0.234 local terms energy: -141.200816 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -488.865979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.865979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.656192 (E_RNA) where: Base-Base interactions energy: -361.876 where: short stacking energy: -134.331 Base-Backbone interact. energy: 1.848 local terms energy: -129.628308 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -413.651436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.651436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.273583 (E_RNA) where: Base-Base interactions energy: -312.260 where: short stacking energy: -102.529 Base-Backbone interact. energy: 0.029 local terms energy: -106.042235 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -471.061429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.061429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.027425 (E_RNA) where: Base-Base interactions energy: -350.487 where: short stacking energy: -124.539 Base-Backbone interact. energy: -1.939 local terms energy: -119.602231 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -35.052 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -593.801290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.801290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.011157 (E_RNA) where: Base-Base interactions energy: -432.277 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.000 local terms energy: -161.733907 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -581.024218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.024218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.332545 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.023 local terms energy: -158.332879 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -575.415905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.415905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.260546 (E_RNA) where: Base-Base interactions energy: -427.432 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.003 local terms energy: -148.825609 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.485 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: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -579.871879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.871879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.153811 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.001 local terms energy: -155.278511 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -561.055436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.055436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.328546 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.417 local terms energy: -144.293817 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -510.109166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.109166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.739512 (E_RNA) where: Base-Base interactions energy: -386.728 where: short stacking energy: -138.933 Base-Backbone interact. energy: 0.542 local terms energy: -124.554286 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -36.892 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: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -500.500584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.500584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.881794 (E_RNA) where: Base-Base interactions energy: -368.487 where: short stacking energy: -137.299 Base-Backbone interact. energy: -0.644 local terms energy: -135.750818 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -469.150931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.150931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.516778 (E_RNA) where: Base-Base interactions energy: -355.456 where: short stacking energy: -124.548 Base-Backbone interact. energy: 2.003 local terms energy: -118.063623 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -36.406 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: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -402.690101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.690101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.920954 (E_RNA) where: Base-Base interactions energy: -294.874 where: short stacking energy: -103.338 Base-Backbone interact. energy: -0.475 local terms energy: -117.571607 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 10.231 (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: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -463.029055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.029055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.777452 (E_RNA) where: Base-Base interactions energy: -329.036 where: short stacking energy: -128.307 Base-Backbone interact. energy: -0.446 local terms energy: -135.295126 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -42.978 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: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -591.956482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304845 (E_RNA) where: Base-Base interactions energy: -427.619 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.001 local terms energy: -164.684984 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -593.119637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.119637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.408229 (E_RNA) where: Base-Base interactions energy: -427.890 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.001 local terms energy: -165.516752 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -577.009513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.009513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.281562 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.007 local terms energy: -159.487163 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -574.055997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.055997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.390007 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.214 local terms energy: -162.464000 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -566.898972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.898972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.921677 (E_RNA) where: Base-Base interactions energy: -404.644 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.001 local terms energy: -163.469090 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -514.678246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.678246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.620220 (E_RNA) where: Base-Base interactions energy: -375.827 where: short stacking energy: -137.534 Base-Backbone interact. energy: 0.956 local terms energy: -140.749094 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -42.061 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: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -487.177530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.177530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.321701 (E_RNA) where: Base-Base interactions energy: -352.206 where: short stacking energy: -131.434 Base-Backbone interact. energy: -0.016 local terms energy: -137.099884 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -494.081284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.081284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.586536 (E_RNA) where: Base-Base interactions energy: -359.476 where: short stacking energy: -127.102 Base-Backbone interact. energy: -0.771 local terms energy: -136.339219 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -37.496 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: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -482.920105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.920105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.174104 (E_RNA) where: Base-Base interactions energy: -364.197 where: short stacking energy: -129.062 Base-Backbone interact. energy: 0.785 local terms energy: -120.762145 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -32.759 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: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -388.302187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.302187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.170057 (E_RNA) where: Base-Base interactions energy: -277.634 where: short stacking energy: -101.802 Base-Backbone interact. energy: 0.010 local terms energy: -118.545936 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 7.868 (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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -594.360748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.360748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.463132 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.001 local terms energy: -164.750666 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -588.247824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.424682 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.490 local terms energy: -163.008311 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -583.708732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.708732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.170586 (E_RNA) where: Base-Base interactions energy: -420.981 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.159 local terms energy: -163.030987 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -576.705811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.705811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.293065 (E_RNA) where: Base-Base interactions energy: -412.941 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.010 local terms energy: -164.341744 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -51.829 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: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -570.911408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.911408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.208384 (E_RNA) where: Base-Base interactions energy: -420.334 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.000 local terms energy: -150.874409 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -496.253539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.253539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.497708 (E_RNA) where: Base-Base interactions energy: -373.060 where: short stacking energy: -137.388 Base-Backbone interact. energy: 1.332 local terms energy: -125.769629 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -39.717 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: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -506.266614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.266614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.773464 (E_RNA) where: Base-Base interactions energy: -381.267 where: short stacking energy: -130.919 Base-Backbone interact. energy: -0.421 local terms energy: -125.084626 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -35.727 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -495.343786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.343786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.559368 (E_RNA) where: Base-Base interactions energy: -371.864 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.312 local terms energy: -125.383403 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -37.171 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: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -481.456194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.456194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.530550 (E_RNA) where: Base-Base interactions energy: -360.208 where: short stacking energy: -133.494 Base-Backbone interact. energy: 5.978 local terms energy: -129.300860 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -455.635392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.635392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.999885 (E_RNA) where: Base-Base interactions energy: -338.272 where: short stacking energy: -119.888 Base-Backbone interact. energy: -0.862 local terms energy: -118.866189 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -35.732 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -595.954581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.954581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.168834 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.001 local terms energy: -167.557303 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -592.994015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.994015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.036898 (E_RNA) where: Base-Base interactions energy: -423.914 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.042 local terms energy: -169.162604 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -581.440896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.440896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.690191 (E_RNA) where: Base-Base interactions energy: -417.668 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.240 local terms energy: -163.782655 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -569.592921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.592921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.862484 (E_RNA) where: Base-Base interactions energy: -408.842 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.006 local terms energy: -161.015014 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -565.380097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.732120 (E_RNA) where: Base-Base interactions energy: -420.340 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.004 local terms energy: -145.388029 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -485.830544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.830544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.768757 (E_RNA) where: Base-Base interactions energy: -365.797 where: short stacking energy: -135.802 Base-Backbone interact. energy: 1.778 local terms energy: -122.749559 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -35.065 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: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -498.577558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.577558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.969935 (E_RNA) where: Base-Base interactions energy: -365.291 where: short stacking energy: -133.665 Base-Backbone interact. energy: -1.321 local terms energy: -133.522755 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -493.796655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.796655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.783373 (E_RNA) where: Base-Base interactions energy: -366.629 where: short stacking energy: -132.284 Base-Backbone interact. energy: 1.223 local terms energy: -129.377312 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -472.028828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.028828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.360462 (E_RNA) where: Base-Base interactions energy: -352.273 where: short stacking energy: -127.191 Base-Backbone interact. energy: 0.099 local terms energy: -123.186575 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -480.047708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.047708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.304042 (E_RNA) where: Base-Base interactions energy: -357.167 where: short stacking energy: -130.377 Base-Backbone interact. energy: -0.434 local terms energy: -123.702383 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -592.660527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.815095 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -167.807 Base-Backbone interact. energy: 0.060 local terms energy: -163.102234 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -584.994198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.994198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.226844 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.000 local terms energy: -170.687101 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -579.735942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.735942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.073033 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.002 local terms energy: -155.526691 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -575.779526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.779526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.922261 (E_RNA) where: Base-Base interactions energy: -412.143 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.000 local terms energy: -163.779413 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -556.523385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.523385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.763220 (E_RNA) where: Base-Base interactions energy: -418.077 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.043 local terms energy: -138.643251 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -538.116089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.116089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.507619 (E_RNA) where: Base-Base interactions energy: -379.880 where: short stacking energy: -139.698 Base-Backbone interact. energy: 0.654 local terms energy: -159.281057 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -499.555717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.555717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.277351 (E_RNA) where: Base-Base interactions energy: -367.190 where: short stacking energy: -129.776 Base-Backbone interact. energy: -0.499 local terms energy: -132.587712 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -496.754194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.754194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.416448 (E_RNA) where: Base-Base interactions energy: -364.463 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.054 local terms energy: -132.899656 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -39.440 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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -467.810247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.810247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.692148 (E_RNA) where: Base-Base interactions energy: -341.729 where: short stacking energy: -123.559 Base-Backbone interact. energy: -1.439 local terms energy: -133.525051 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -494.174786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.174786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.166290 (E_RNA) where: Base-Base interactions energy: -367.809 where: short stacking energy: -133.062 Base-Backbone interact. energy: 2.291 local terms energy: -129.648393 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -39.498 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: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -604.097060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.097060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.230121 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -164.122 Base-Backbone interact. energy: 1.208 local terms energy: -174.762211 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -588.738859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.738859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.023420 (E_RNA) where: Base-Base interactions energy: -428.513 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.003 local terms energy: -160.507939 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -576.737533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.737533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968527 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.000 local terms energy: -162.463124 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -578.956111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.956111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.124385 (E_RNA) where: Base-Base interactions energy: -419.012 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.002 local terms energy: -160.110300 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -561.554926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.554926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.801389 (E_RNA) where: Base-Base interactions energy: -408.692 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.005 local terms energy: -153.104870 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -501.528917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.528917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.486069 (E_RNA) where: Base-Base interactions energy: -374.536 where: short stacking energy: -140.896 Base-Backbone interact. energy: -0.455 local terms energy: -127.494383 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -502.164456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.164456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.983058 (E_RNA) where: Base-Base interactions energy: -378.362 where: short stacking energy: -137.477 Base-Backbone interact. energy: -1.460 local terms energy: -126.161335 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -482.140316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.140316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.933455 (E_RNA) where: Base-Base interactions energy: -362.313 where: short stacking energy: -138.676 Base-Backbone interact. energy: -0.503 local terms energy: -120.117155 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -37.356 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: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -511.399129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.399129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.054060 (E_RNA) where: Base-Base interactions energy: -383.115 where: short stacking energy: -137.354 Base-Backbone interact. energy: -0.497 local terms energy: -128.442000 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -459.201748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.201748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.408692 (E_RNA) where: Base-Base interactions energy: -335.706 where: short stacking energy: -125.244 Base-Backbone interact. energy: -0.569 local terms energy: -125.133143 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -36.782 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: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -597.951485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.951485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.108404 (E_RNA) where: Base-Base interactions energy: -429.471 where: short stacking energy: -165.734 Base-Backbone interact. energy: 1.338 local terms energy: -169.975386 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -595.733071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.733071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.158118 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -168.830 Base-Backbone interact. energy: 1.506 local terms energy: -164.415646 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -582.640313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.640313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869220 (E_RNA) where: Base-Base interactions energy: -417.444 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.001 local terms energy: -165.424846 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -574.109788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.109788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.533558 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.009 local terms energy: -154.013627 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -558.779822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.779822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.296489 (E_RNA) where: Base-Base interactions energy: -404.182 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.009 local terms energy: -155.105372 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -505.156747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.156747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.237587 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -134.788 Base-Backbone interact. energy: -0.704 local terms energy: -129.778444 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -495.199856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.199856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.127205 (E_RNA) where: Base-Base interactions energy: -363.886 where: short stacking energy: -129.988 Base-Backbone interact. energy: -1.064 local terms energy: -131.177886 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -39.346 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: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -501.281592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.281592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.696037 (E_RNA) where: Base-Base interactions energy: -371.640 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.674 local terms energy: -131.381557 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -475.508638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.508638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.127323 (E_RNA) where: Base-Base interactions energy: -350.518 where: short stacking energy: -124.770 Base-Backbone interact. energy: 0.565 local terms energy: -126.173734 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -444.493700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.493700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.443070 (E_RNA) where: Base-Base interactions energy: -326.238 where: short stacking energy: -117.856 Base-Backbone interact. energy: -0.082 local terms energy: -123.122895 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -594.825198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.825198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.084868 (E_RNA) where: Base-Base interactions energy: -428.289 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.312 local terms energy: -166.880552 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -589.860057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.860057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.967453 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.041 local terms energy: -158.286042 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -586.730123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.730123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.889884 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.241 local terms energy: -159.344768 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -574.409549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.409549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.606107 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.001 local terms energy: -153.854447 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -562.652200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.199540 (E_RNA) where: Base-Base interactions energy: -407.161 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.001 local terms energy: -156.036842 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -518.233648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.233648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.955138 (E_RNA) where: Base-Base interactions energy: -376.384 where: short stacking energy: -129.055 Base-Backbone interact. energy: -0.637 local terms energy: -142.934510 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -41.856 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: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -498.249800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.249800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.637382 (E_RNA) where: Base-Base interactions energy: -378.790 where: short stacking energy: -140.144 Base-Backbone interact. energy: -0.776 local terms energy: -121.727783 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.656 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -501.758334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.758334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.183066 (E_RNA) where: Base-Base interactions energy: -368.876 where: short stacking energy: -132.429 Base-Backbone interact. energy: 0.234 local terms energy: -136.541413 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 3.425 (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: 152 Temperature: 1.300000 Total energy: -475.264918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.264918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.090750 (E_RNA) where: Base-Base interactions energy: -348.631 where: short stacking energy: -121.569 Base-Backbone interact. energy: -0.255 local terms energy: -128.205041 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -36.247 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: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -485.220671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.220671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.977725 (E_RNA) where: Base-Base interactions energy: -361.841 where: short stacking energy: -133.372 Base-Backbone interact. energy: 2.309 local terms energy: -127.445647 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -604.373777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.373777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.526935 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.001 local terms energy: -165.949064 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -582.518420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.518420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.326882 (E_RNA) where: Base-Base interactions energy: -422.838 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.001 local terms energy: -160.488366 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -571.259589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.259589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.482271 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.001 local terms energy: -147.280233 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -571.437752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.437752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.709945 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.001 local terms energy: -155.074863 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -48.934 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: 153 Temperature: 1.100000 Total energy: -571.396575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.396575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.442815 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.280 local terms energy: -153.598801 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -522.907925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.907925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.578512 (E_RNA) where: Base-Base interactions energy: -391.559 where: short stacking energy: -140.923 Base-Backbone interact. energy: -0.322 local terms energy: -131.697344 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -494.186268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.186268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.051009 (E_RNA) where: Base-Base interactions energy: -370.959 where: short stacking energy: -132.751 Base-Backbone interact. energy: -0.355 local terms energy: -124.736513 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -35.196 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -512.638280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.638280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.018146 (E_RNA) where: Base-Base interactions energy: -393.125 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.503 local terms energy: -119.390103 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -473.724237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.724237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.363916 (E_RNA) where: Base-Base interactions energy: -358.585 where: short stacking energy: -128.879 Base-Backbone interact. energy: -0.251 local terms energy: -118.528173 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 3.640 (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: 153 Temperature: 1.350000 Total energy: -476.664127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.664127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.215131 (E_RNA) where: Base-Base interactions energy: -345.791 where: short stacking energy: -124.123 Base-Backbone interact. energy: -0.685 local terms energy: -132.739462 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -37.611 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: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -599.804403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.804403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.030753 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.000 local terms energy: -169.700186 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -588.812960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.812960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.976814 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.008 local terms energy: -163.215827 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -576.096300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366898 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.003 local terms energy: -161.662232 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -568.633422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.273560 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.415 local terms energy: -153.636566 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -48.688 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: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -568.516996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.516996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.938517 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.001 local terms energy: -154.720572 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -505.656472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.656472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.843105 (E_RNA) where: Base-Base interactions energy: -370.487 where: short stacking energy: -133.332 Base-Backbone interact. energy: 0.381 local terms energy: -139.737385 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -491.626447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.626447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.409253 (E_RNA) where: Base-Base interactions energy: -376.880 where: short stacking energy: -137.005 Base-Backbone interact. energy: 1.851 local terms energy: -117.708206 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -511.685490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.685490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.342387 (E_RNA) where: Base-Base interactions energy: -376.333 where: short stacking energy: -134.381 Base-Backbone interact. energy: 0.390 local terms energy: -136.399767 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -487.623352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.623352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.647386 (E_RNA) where: Base-Base interactions energy: -358.798 where: short stacking energy: -136.328 Base-Backbone interact. energy: 3.529 local terms energy: -133.394745 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -446.009101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.009101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.899372 (E_RNA) where: Base-Base interactions energy: -330.493 where: short stacking energy: -117.823 Base-Backbone interact. energy: 1.047 local terms energy: -123.453526 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -597.697165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.697165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.185151 (E_RNA) where: Base-Base interactions energy: -438.499 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.587 local terms energy: -159.099173 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -585.428047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.428047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.729848 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.160 local terms energy: -164.014597 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -581.779827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.779827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.926516 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.000 local terms energy: -155.503136 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -572.133666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.133666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.294352 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.589 local terms energy: -157.981179 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -560.554738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.554738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.734368 (E_RNA) where: Base-Base interactions energy: -406.047 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.002 local terms energy: -154.684727 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -496.438690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.438690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.416516 (E_RNA) where: Base-Base interactions energy: -357.034 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.836 local terms energy: -139.546305 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -39.799 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: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -501.097490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.097490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.305925 (E_RNA) where: Base-Base interactions energy: -371.702 where: short stacking energy: -134.758 Base-Backbone interact. energy: 0.248 local terms energy: -131.851774 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -36.007 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: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -509.146803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.146803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.653678 (E_RNA) where: Base-Base interactions energy: -373.876 where: short stacking energy: -131.095 Base-Backbone interact. energy: 1.252 local terms energy: -137.029261 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -41.086 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: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -484.562493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.562493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.328832 (E_RNA) where: Base-Base interactions energy: -358.485 where: short stacking energy: -124.126 Base-Backbone interact. energy: -0.021 local terms energy: -126.822406 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -465.651135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.651135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.643908 (E_RNA) where: Base-Base interactions energy: -347.722 where: short stacking energy: -132.147 Base-Backbone interact. energy: -0.564 local terms energy: -126.358160 where: bonds (distance) C4'-P energy: -10.950 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 8.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -593.680748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.680748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.996790 (E_RNA) where: Base-Base interactions energy: -426.370 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.002 local terms energy: -167.624858 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -51.366 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: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -588.655351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.655351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.831373 (E_RNA) where: Base-Base interactions energy: -422.765 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.001 local terms energy: -166.064612 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -586.469132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.469132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.516097 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.008 local terms energy: -166.022883 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -569.899741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.899741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.247362 (E_RNA) where: Base-Base interactions energy: -423.397 where: short stacking energy: -165.770 Base-Backbone interact. energy: -0.012 local terms energy: -146.837992 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -519.716178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.716178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.278131 (E_RNA) where: Base-Base interactions energy: -383.719 where: short stacking energy: -135.983 Base-Backbone interact. energy: -1.091 local terms energy: -135.467701 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -559.592900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.592900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.791081 (E_RNA) where: Base-Base interactions energy: -421.769 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.014 local terms energy: -138.008850 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -518.320778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.320778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.889114 (E_RNA) where: Base-Base interactions energy: -377.385 where: short stacking energy: -138.065 Base-Backbone interact. energy: -0.564 local terms energy: -140.940392 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -497.644479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.644479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.456825 (E_RNA) where: Base-Base interactions energy: -376.344 where: short stacking energy: -140.251 Base-Backbone interact. energy: 0.420 local terms energy: -122.532024 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -473.854137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.854137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.695975 (E_RNA) where: Base-Base interactions energy: -357.934 where: short stacking energy: -136.653 Base-Backbone interact. energy: -0.106 local terms energy: -120.656692 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -478.679487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.679487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.448894 (E_RNA) where: Base-Base interactions energy: -356.194 where: short stacking energy: -121.431 Base-Backbone interact. energy: 1.202 local terms energy: -126.021500 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -593.539403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.539403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624516 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.003 local terms energy: -166.314529 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -591.839063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.921550 (E_RNA) where: Base-Base interactions energy: -427.841 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.001 local terms energy: -164.079379 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -575.302867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.302867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.566224 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.169 local terms energy: -155.310146 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -573.405177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.405177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.839451 (E_RNA) where: Base-Base interactions energy: -414.489 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.001 local terms energy: -159.349865 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.903 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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -522.533450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.533450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.142518 (E_RNA) where: Base-Base interactions energy: -380.101 where: short stacking energy: -137.681 Base-Backbone interact. energy: -0.748 local terms energy: -142.293882 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -522.549979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.549979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.586553 (E_RNA) where: Base-Base interactions energy: -385.220 where: short stacking energy: -137.566 Base-Backbone interact. energy: 1.629 local terms energy: -139.996084 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -546.717605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.717605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.106740 (E_RNA) where: Base-Base interactions energy: -397.741 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.123 local terms energy: -149.353430 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -490.959908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.959908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.340775 (E_RNA) where: Base-Base interactions energy: -359.830 where: short stacking energy: -128.113 Base-Backbone interact. energy: 1.571 local terms energy: -134.081533 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -36.597 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -483.098715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.098715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.493889 (E_RNA) where: Base-Base interactions energy: -362.058 where: short stacking energy: -131.135 Base-Backbone interact. energy: -0.051 local terms energy: -124.384487 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -464.160241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.160241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.568303 (E_RNA) where: Base-Base interactions energy: -337.897 where: short stacking energy: -112.602 Base-Backbone interact. energy: -0.852 local terms energy: -126.819399 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -36.080 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: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -594.738722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.738722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.066638 (E_RNA) where: Base-Base interactions energy: -423.686 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.041 local terms energy: -171.340125 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -584.692157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.692157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788673 (E_RNA) where: Base-Base interactions energy: -424.056 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.001 local terms energy: -160.731324 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -582.043347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.043347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.220557 (E_RNA) where: Base-Base interactions energy: -421.771 where: short stacking energy: -160.062 Base-Backbone interact. energy: -0.290 local terms energy: -160.159061 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -574.195949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.195949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.904994 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.015 local terms energy: -157.371262 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -530.747396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.747396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.750228 (E_RNA) where: Base-Base interactions energy: -392.401 where: short stacking energy: -143.401 Base-Backbone interact. energy: 3.143 local terms energy: -142.492591 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -41.802 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: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -527.161248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.161248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.488369 (E_RNA) where: Base-Base interactions energy: -393.941 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.222 local terms energy: -133.325629 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -554.540881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.540881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.794001 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -153.347 Base-Backbone interact. energy: -0.001 local terms energy: -147.687104 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -496.011840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.011840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.574033 (E_RNA) where: Base-Base interactions energy: -376.008 where: short stacking energy: -134.979 Base-Backbone interact. energy: 2.314 local terms energy: -122.879804 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -39.104 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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -464.233941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.233941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.362322 (E_RNA) where: Base-Base interactions energy: -350.140 where: short stacking energy: -123.681 Base-Backbone interact. energy: 0.767 local terms energy: -118.989245 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -452.263666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.263666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.396266 (E_RNA) where: Base-Base interactions energy: -336.014 where: short stacking energy: -116.475 Base-Backbone interact. energy: 0.890 local terms energy: -120.272185 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -589.395536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.395536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.740979 (E_RNA) where: Base-Base interactions energy: -418.542 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.049 local terms energy: -171.149939 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -585.850053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.850053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.127645 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.156 local terms energy: -159.242076 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -578.687231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.687231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.789586 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.000 local terms energy: -166.687400 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -578.151746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.151746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.444874 (E_RNA) where: Base-Base interactions energy: -409.660 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.002 local terms energy: -168.783663 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -538.593808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.593808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.369463 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.050 local terms energy: -143.815180 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -547.145609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.145609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.325461 (E_RNA) where: Base-Base interactions energy: -408.244 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.003 local terms energy: -139.078447 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -507.597465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.597465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.018241 (E_RNA) where: Base-Base interactions energy: -379.967 where: short stacking energy: -135.603 Base-Backbone interact. energy: -1.133 local terms energy: -129.918177 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -37.018 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: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -496.758270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.758270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.544344 (E_RNA) where: Base-Base interactions energy: -355.286 where: short stacking energy: -121.896 Base-Backbone interact. energy: -1.397 local terms energy: -140.861354 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -485.846385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.846385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.616297 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -139.836 Base-Backbone interact. energy: 0.465 local terms energy: -118.658617 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -468.180932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.180932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.408519 (E_RNA) where: Base-Base interactions energy: -350.046 where: short stacking energy: -129.222 Base-Backbone interact. energy: 0.835 local terms energy: -122.197767 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -592.529220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.529220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.869100 (E_RNA) where: Base-Base interactions energy: -426.753 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.001 local terms energy: -166.120438 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -585.038489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.038489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.313607 (E_RNA) where: Base-Base interactions energy: -424.414 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.414 local terms energy: -160.486118 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -581.358705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.358705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.771023 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.876 local terms energy: -157.484285 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -48.144 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: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -573.099121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.099121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.583104 (E_RNA) where: Base-Base interactions energy: -412.228 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.003 local terms energy: -161.352598 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -48.129 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: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -564.482492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.482492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.816352 (E_RNA) where: Base-Base interactions energy: -417.681 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.139 local terms energy: -146.996008 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -522.395256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.395256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.159718 (E_RNA) where: Base-Base interactions energy: -376.435 where: short stacking energy: -137.090 Base-Backbone interact. energy: -0.422 local terms energy: -146.302309 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -40.498 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: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -515.191161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.191161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.705767 (E_RNA) where: Base-Base interactions energy: -372.643 where: short stacking energy: -131.390 Base-Backbone interact. energy: -0.483 local terms energy: -145.579640 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -493.533314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.533314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.450735 (E_RNA) where: Base-Base interactions energy: -365.265 where: short stacking energy: -131.116 Base-Backbone interact. energy: -0.982 local terms energy: -129.204319 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -35.295 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: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -482.674787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.674787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.132624 (E_RNA) where: Base-Base interactions energy: -359.272 where: short stacking energy: -131.680 Base-Backbone interact. energy: 4.826 local terms energy: -129.686259 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -473.118995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.118995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.484489 (E_RNA) where: Base-Base interactions energy: -358.555 where: short stacking energy: -133.845 Base-Backbone interact. energy: -0.278 local terms energy: -119.651069 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 5.365 (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: 161 Temperature: 0.900000 Total energy: -590.257591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.257591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.510326 (E_RNA) where: Base-Base interactions energy: -414.266 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.238 local terms energy: -176.006153 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -594.256339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.256339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.799688 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.000 local terms energy: -165.070569 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -574.246501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.246501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.413154 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.001 local terms energy: -155.080197 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -573.978926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.978926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.485002 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.002 local terms energy: -154.163832 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -561.658992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.658992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.725130 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.240 local terms energy: -156.179932 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -538.230152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.230152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.030601 (E_RNA) where: Base-Base interactions energy: -390.592 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.695 local terms energy: -147.744001 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -42.227 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: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -517.556659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.556659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.331556 (E_RNA) where: Base-Base interactions energy: -384.052 where: short stacking energy: -140.254 Base-Backbone interact. energy: 4.301 local terms energy: -138.579961 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -39.337 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: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -496.033419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.033419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.564524 (E_RNA) where: Base-Base interactions energy: -359.814 where: short stacking energy: -125.299 Base-Backbone interact. energy: 0.514 local terms energy: -137.264514 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -487.168408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.168408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.919944 (E_RNA) where: Base-Base interactions energy: -357.115 where: short stacking energy: -134.493 Base-Backbone interact. energy: 1.327 local terms energy: -134.131373 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -449.195737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.195737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.498124 (E_RNA) where: Base-Base interactions energy: -330.089 where: short stacking energy: -126.905 Base-Backbone interact. energy: -0.200 local terms energy: -123.209257 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 4.302 (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: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -599.378234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.378234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.526668 (E_RNA) where: Base-Base interactions energy: -436.051 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.012 local terms energy: -163.462856 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -593.681618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.681618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.803351 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.000 local terms energy: -166.531851 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -582.338217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.338217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.435997 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.001 local terms energy: -162.149421 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -571.397363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.397363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540463 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.239 local terms energy: -151.143053 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -562.942826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.942826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.180485 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.028 local terms energy: -143.951002 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -530.911593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.911593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.607718 (E_RNA) where: Base-Base interactions energy: -393.703 where: short stacking energy: -142.732 Base-Backbone interact. energy: 1.020 local terms energy: -138.925313 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -509.850005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.850005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.429711 (E_RNA) where: Base-Base interactions energy: -377.406 where: short stacking energy: -141.239 Base-Backbone interact. energy: 1.709 local terms energy: -134.732773 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -40.745 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: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -496.384692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.384692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.132705 (E_RNA) where: Base-Base interactions energy: -362.776 where: short stacking energy: -132.413 Base-Backbone interact. energy: -0.031 local terms energy: -134.325665 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -454.111261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.111261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.920133 (E_RNA) where: Base-Base interactions energy: -345.094 where: short stacking energy: -132.815 Base-Backbone interact. energy: -1.216 local terms energy: -113.610045 where: bonds (distance) C4'-P energy: -8.903 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 5.809 (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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -494.765561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.765561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.802393 (E_RNA) where: Base-Base interactions energy: -370.933 where: short stacking energy: -136.402 Base-Backbone interact. energy: -0.055 local terms energy: -124.814371 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -590.904273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.904273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.220245 (E_RNA) where: Base-Base interactions energy: -433.497 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.000 local terms energy: -157.722940 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -48.858 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: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -587.831823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.831823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.298588 (E_RNA) where: Base-Base interactions energy: -421.819 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.001 local terms energy: -167.031921 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -576.932221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.932221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.243844 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.002 local terms energy: -155.751894 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -572.714150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.714150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.850532 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.008 local terms energy: -163.904202 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -563.337555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.337555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.731779 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.003 local terms energy: -145.374699 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -533.193299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.193299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.627607 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -137.369 Base-Backbone interact. energy: 0.163 local terms energy: -144.683615 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -40.513 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: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -495.052344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.052344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.017812 (E_RNA) where: Base-Base interactions energy: -371.303 where: short stacking energy: -132.473 Base-Backbone interact. energy: 0.058 local terms energy: -127.772040 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -38.454 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: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -449.558767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.558767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.019872 (E_RNA) where: Base-Base interactions energy: -330.036 where: short stacking energy: -123.471 Base-Backbone interact. energy: -0.051 local terms energy: -123.932825 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -501.325765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.325765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.022482 (E_RNA) where: Base-Base interactions energy: -365.185 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.378 local terms energy: -136.459559 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -480.195667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.195667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.281697 (E_RNA) where: Base-Base interactions energy: -358.897 where: short stacking energy: -130.199 Base-Backbone interact. energy: -1.447 local terms energy: -123.937557 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -597.678981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.678981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.134360 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.000 local terms energy: -163.796239 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -591.991574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.991574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.174568 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.000 local terms energy: -168.466983 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -592.794027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.794027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.068954 (E_RNA) where: Base-Base interactions energy: -432.652 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.002 local terms energy: -160.415013 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -576.249990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.249990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.476098 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.002 local terms energy: -157.502895 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -563.620919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.620919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.076520 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.069 local terms energy: -155.292174 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -521.849526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.849526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.499561 (E_RNA) where: Base-Base interactions energy: -384.542 where: short stacking energy: -139.726 Base-Backbone interact. energy: -0.464 local terms energy: -137.494205 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -475.495500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.495500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.592310 (E_RNA) where: Base-Base interactions energy: -348.637 where: short stacking energy: -112.693 Base-Backbone interact. energy: -0.018 local terms energy: -127.937296 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -37.276 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: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -507.204329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.204329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.193887 (E_RNA) where: Base-Base interactions energy: -388.029 where: short stacking energy: -140.641 Base-Backbone interact. energy: 0.079 local terms energy: -120.243767 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -8.418 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -38.135 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: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -490.578247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.578247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.821360 (E_RNA) where: Base-Base interactions energy: -368.848 where: short stacking energy: -136.820 Base-Backbone interact. energy: -2.586 local terms energy: -120.387015 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -467.357451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.357451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.661319 (E_RNA) where: Base-Base interactions energy: -352.066 where: short stacking energy: -133.659 Base-Backbone interact. energy: 0.363 local terms energy: -116.958039 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -38.395 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: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -597.398558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.398558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.718024 (E_RNA) where: Base-Base interactions energy: -427.723 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.043 local terms energy: -169.952797 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -47.893 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: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -588.623823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.623823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.760593 (E_RNA) where: Base-Base interactions energy: -432.381 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.042 local terms energy: -156.865620 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -583.183272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.183272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.320505 (E_RNA) where: Base-Base interactions energy: -426.396 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.000 local terms energy: -156.923772 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -580.462946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.025253 (E_RNA) where: Base-Base interactions energy: -424.888 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.001 local terms energy: -156.136163 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -52.151 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: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -567.573999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.573999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.879896 (E_RNA) where: Base-Base interactions energy: -404.229 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.001 local terms energy: -163.649939 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -519.134578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.134578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.697600 (E_RNA) where: Base-Base interactions energy: -380.253 where: short stacking energy: -140.114 Base-Backbone interact. energy: 4.095 local terms energy: -143.539573 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -40.408 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: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -478.706388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.706388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.821106 (E_RNA) where: Base-Base interactions energy: -342.315 where: short stacking energy: -123.099 Base-Backbone interact. energy: -0.416 local terms energy: -139.090232 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -41.088 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -492.665813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.665813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.267931 (E_RNA) where: Base-Base interactions energy: -359.221 where: short stacking energy: -133.871 Base-Backbone interact. energy: -0.308 local terms energy: -135.738969 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -39.716 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -482.131525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.131525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.233482 (E_RNA) where: Base-Base interactions energy: -348.115 where: short stacking energy: -134.724 Base-Backbone interact. energy: -1.566 local terms energy: -134.552676 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -38.942 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -470.220304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.220304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.803221 (E_RNA) where: Base-Base interactions energy: -344.037 where: short stacking energy: -132.434 Base-Backbone interact. energy: -1.891 local terms energy: -125.875209 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -35.415 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: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -596.720025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.720025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.148081 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.123 local terms energy: -167.286049 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -587.239280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.239280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.319239 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.002 local terms energy: -160.003799 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -582.667147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.667147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.059849 (E_RNA) where: Base-Base interactions energy: -423.139 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.001 local terms energy: -159.919977 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -573.132183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.270131 (E_RNA) where: Base-Base interactions energy: -415.709 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.005 local terms energy: -157.556505 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -567.247197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.247197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408188 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.009 local terms energy: -152.345223 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -506.592028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.592028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.184647 (E_RNA) where: Base-Base interactions energy: -370.136 where: short stacking energy: -139.048 Base-Backbone interact. energy: -0.734 local terms energy: -137.314809 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -486.962549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.962549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.646088 (E_RNA) where: Base-Base interactions energy: -356.226 where: short stacking energy: -132.499 Base-Backbone interact. energy: 1.092 local terms energy: -133.512963 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -40.641 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: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -460.966984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.697168 (E_RNA) where: Base-Base interactions energy: -321.286 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.135 local terms energy: -142.276633 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -469.631844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.631844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.292415 (E_RNA) where: Base-Base interactions energy: -347.536 where: short stacking energy: -119.456 Base-Backbone interact. energy: -0.640 local terms energy: -124.533982 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -484.296827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.296827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.106567 (E_RNA) where: Base-Base interactions energy: -370.204 where: short stacking energy: -134.864 Base-Backbone interact. energy: 4.081 local terms energy: -122.983142 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -594.195821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.195821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.412391 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.082 local terms energy: -165.349606 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -583.340316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.340316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.858800 (E_RNA) where: Base-Base interactions energy: -423.132 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.001 local terms energy: -160.725805 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.718 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: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -578.754479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.754479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.315108 (E_RNA) where: Base-Base interactions energy: -419.802 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.002 local terms energy: -159.860562 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -570.099997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.099997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.529736 (E_RNA) where: Base-Base interactions energy: -417.398 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.238 local terms energy: -152.893611 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -567.310071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.310071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.518625 (E_RNA) where: Base-Base interactions energy: -413.705 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.014 local terms energy: -153.799886 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -517.164918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.164918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.473111 (E_RNA) where: Base-Base interactions energy: -374.199 where: short stacking energy: -133.068 Base-Backbone interact. energy: -0.285 local terms energy: -144.989267 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -37.304 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: 167 Temperature: 1.200000 Total energy: -504.662672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.662672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.006708 (E_RNA) where: Base-Base interactions energy: -375.479 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.204 local terms energy: -135.323720 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 6.344 (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: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -482.946641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.946641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.820558 (E_RNA) where: Base-Base interactions energy: -353.923 where: short stacking energy: -127.704 Base-Backbone interact. energy: 0.419 local terms energy: -132.316398 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 2.874 (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: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -446.493497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.493497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.796593 (E_RNA) where: Base-Base interactions energy: -320.011 where: short stacking energy: -117.890 Base-Backbone interact. energy: -1.823 local terms energy: -127.962863 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -496.207863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.207863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.422577 (E_RNA) where: Base-Base interactions energy: -365.415 where: short stacking energy: -134.845 Base-Backbone interact. energy: -1.128 local terms energy: -130.879763 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -34.336 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: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -590.218977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.218977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.574628 (E_RNA) where: Base-Base interactions energy: -426.862 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.124 local terms energy: -163.588265 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -583.114761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.114761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446539 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.323 local terms energy: -164.449527 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -583.007592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161428 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.001 local terms energy: -158.266056 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -568.808972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.808972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.124905 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.163 local terms energy: -157.010869 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -581.321131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.914567 (E_RNA) where: Base-Base interactions energy: -421.092 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.001 local terms energy: -160.821768 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -521.357856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.357856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.894946 (E_RNA) where: Base-Base interactions energy: -378.602 where: short stacking energy: -132.950 Base-Backbone interact. energy: 0.530 local terms energy: -143.823044 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -36.858 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: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -493.474960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.474960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.517943 (E_RNA) where: Base-Base interactions energy: -366.734 where: short stacking energy: -133.512 Base-Backbone interact. energy: 0.012 local terms energy: -127.795936 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -37.676 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: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -484.900884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.900884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.328442 (E_RNA) where: Base-Base interactions energy: -349.475 where: short stacking energy: -124.624 Base-Backbone interact. energy: 1.758 local terms energy: -139.612054 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -35.728 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: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -493.212261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.212261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.066250 (E_RNA) where: Base-Base interactions energy: -360.820 where: short stacking energy: -129.119 Base-Backbone interact. energy: -0.197 local terms energy: -134.048818 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -481.157650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.157650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.012745 (E_RNA) where: Base-Base interactions energy: -357.611 where: short stacking energy: -123.860 Base-Backbone interact. energy: -0.023 local terms energy: -128.378056 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 4.855 (S_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: 169 Temperature: 0.900000 Total energy: -592.442868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821079 (E_RNA) where: Base-Base interactions energy: -429.773 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.001 local terms energy: -166.760078 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -590.228758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.228758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.386697 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.012 local terms energy: -163.148005 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -582.422781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.422781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.838723 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.279 local terms energy: -156.989863 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -575.772243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.772243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938238 (E_RNA) where: Base-Base interactions energy: -414.970 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.001 local terms energy: -160.967086 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -578.453185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.068230 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.000 local terms energy: -166.634802 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -518.896336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.896336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.691751 (E_RNA) where: Base-Base interactions energy: -375.298 where: short stacking energy: -129.286 Base-Backbone interact. energy: -0.499 local terms energy: -146.894472 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -510.469477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.469477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.249668 (E_RNA) where: Base-Base interactions energy: -376.837 where: short stacking energy: -138.275 Base-Backbone interact. energy: 0.079 local terms energy: -134.491625 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -36.698 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: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -503.323142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.323142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.682405 (E_RNA) where: Base-Base interactions energy: -376.036 where: short stacking energy: -132.944 Base-Backbone interact. energy: 1.398 local terms energy: -129.044155 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -480.320672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.320672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.273945 (E_RNA) where: Base-Base interactions energy: -371.129 where: short stacking energy: -134.746 Base-Backbone interact. energy: 1.574 local terms energy: -111.719029 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -4.162 tors. eta vs tors. theta energy: -38.836 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: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -468.106140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.106140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.227724 (E_RNA) where: Base-Base interactions energy: -351.923 where: short stacking energy: -135.773 Base-Backbone interact. energy: -0.795 local terms energy: -121.509447 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -34.570 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: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -589.971007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.971007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.020833 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -166.993 Base-Backbone interact. energy: 2.269 local terms energy: -163.262081 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -581.652907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.652907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.890910 (E_RNA) where: Base-Base interactions energy: -425.673 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.001 local terms energy: -158.062705 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -581.937116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.937116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.072077 (E_RNA) where: Base-Base interactions energy: -424.866 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.002 local terms energy: -157.204129 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -51.649 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: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -568.468473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.468473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781462 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -161.904 Base-Backbone interact. energy: 0.071 local terms energy: -150.222169 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -562.349442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.349442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.675351 (E_RNA) where: Base-Base interactions energy: -405.845 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.005 local terms energy: -156.825813 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -521.026014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.026014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.516442 (E_RNA) where: Base-Base interactions energy: -387.368 where: short stacking energy: -140.115 Base-Backbone interact. energy: 1.921 local terms energy: -136.068724 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -508.414390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.414390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.163574 (E_RNA) where: Base-Base interactions energy: -372.463 where: short stacking energy: -134.010 Base-Backbone interact. energy: -0.774 local terms energy: -135.926066 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -39.682 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: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -503.904550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.904550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.184971 (E_RNA) where: Base-Base interactions energy: -372.920 where: short stacking energy: -137.182 Base-Backbone interact. energy: 0.050 local terms energy: -131.315059 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -474.398494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.398494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.639109 (E_RNA) where: Base-Base interactions energy: -347.111 where: short stacking energy: -130.240 Base-Backbone interact. energy: -2.583 local terms energy: -126.945771 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -35.057 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: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -492.000731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.000731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.081221 (E_RNA) where: Base-Base interactions energy: -369.616 where: short stacking energy: -135.657 Base-Backbone interact. energy: -0.994 local terms energy: -122.470929 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -37.367 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -593.582795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.582795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.809831 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.005 local terms energy: -167.436858 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -586.611389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.611389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.835635 (E_RNA) where: Base-Base interactions energy: -424.466 where: short stacking energy: -166.212 Base-Backbone interact. energy: 0.279 local terms energy: -162.648624 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -579.837999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.837999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.934057 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.001 local terms energy: -148.119200 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -570.384092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.384092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.834517 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.519 local terms energy: -153.194175 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -565.261795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.261795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.840440 (E_RNA) where: Base-Base interactions energy: -411.158 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.156 local terms energy: -154.526027 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -515.693938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.693938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.807055 (E_RNA) where: Base-Base interactions energy: -378.969 where: short stacking energy: -142.132 Base-Backbone interact. energy: 2.181 local terms energy: -140.018969 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -42.488 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: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -507.183770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.183770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.763859 (E_RNA) where: Base-Base interactions energy: -365.039 where: short stacking energy: -135.585 Base-Backbone interact. energy: -0.930 local terms energy: -142.794935 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -39.803 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: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -492.579666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.579666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.037437 (E_RNA) where: Base-Base interactions energy: -358.134 where: short stacking energy: -134.210 Base-Backbone interact. energy: 2.497 local terms energy: -141.399896 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -485.483418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.483418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.212345 (E_RNA) where: Base-Base interactions energy: -368.842 where: short stacking energy: -131.340 Base-Backbone interact. energy: 5.614 local terms energy: -122.983518 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -37.690 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: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -498.237932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.237932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.312072 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -135.243 Base-Backbone interact. energy: 0.826 local terms energy: -130.912956 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -589.685546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.685546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.019661 (E_RNA) where: Base-Base interactions energy: -427.486 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.006 local terms energy: -162.527647 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -581.259671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.259671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.625767 (E_RNA) where: Base-Base interactions energy: -418.306 where: short stacking energy: -154.518 Base-Backbone interact. energy: -0.577 local terms energy: -162.743566 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -585.894038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.894038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018479 (E_RNA) where: Base-Base interactions energy: -426.804 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.001 local terms energy: -159.788093 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -574.196159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.196159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.267251 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.280 local terms energy: -146.693537 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -567.541624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.541624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.897982 (E_RNA) where: Base-Base interactions energy: -410.394 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.000 local terms energy: -157.503622 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -516.147461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.147461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.285415 (E_RNA) where: Base-Base interactions energy: -385.024 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.066 local terms energy: -132.195079 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -39.543 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -510.474773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.474773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.451710 (E_RNA) where: Base-Base interactions energy: -374.247 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.799 local terms energy: -136.406336 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -42.087 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: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -498.087297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.087297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.733770 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -133.346 Base-Backbone interact. energy: -0.808 local terms energy: -121.816525 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -469.203312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.203312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.312597 (E_RNA) where: Base-Base interactions energy: -348.794 where: short stacking energy: -128.637 Base-Backbone interact. energy: 0.012 local terms energy: -122.185983 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -477.801289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.801289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.983785 (E_RNA) where: Base-Base interactions energy: -354.503 where: short stacking energy: -133.525 Base-Backbone interact. energy: 0.506 local terms energy: -124.987372 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -41.812 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -593.135842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.135842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.281454 (E_RNA) where: Base-Base interactions energy: -426.291 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.009 local terms energy: -166.996996 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -586.488399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.488399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.057535 (E_RNA) where: Base-Base interactions energy: -419.770 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.288 local terms energy: -166.999858 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -582.179048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.179048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.322216 (E_RNA) where: Base-Base interactions energy: -416.469 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.003 local terms energy: -165.850377 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -573.449897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.449897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816266 (E_RNA) where: Base-Base interactions energy: -418.423 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.001 local terms energy: -155.392161 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -560.889406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.889406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.234249 (E_RNA) where: Base-Base interactions energy: -414.907 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.001 local terms energy: -146.325733 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -510.027103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.027103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.841723 (E_RNA) where: Base-Base interactions energy: -367.782 where: short stacking energy: -131.674 Base-Backbone interact. energy: 0.165 local terms energy: -143.224328 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -35.032 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: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -507.656872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.656872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.940057 (E_RNA) where: Base-Base interactions energy: -364.124 where: short stacking energy: -129.716 Base-Backbone interact. energy: -0.623 local terms energy: -145.193304 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -41.318 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -485.288802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.288802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.988296 (E_RNA) where: Base-Base interactions energy: -340.680 where: short stacking energy: -116.050 Base-Backbone interact. energy: -0.251 local terms energy: -145.057373 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -494.361392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.361392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.729764 (E_RNA) where: Base-Base interactions energy: -367.874 where: short stacking energy: -130.592 Base-Backbone interact. energy: -0.944 local terms energy: -127.911557 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -39.873 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: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -487.630554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.630554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.716478 (E_RNA) where: Base-Base interactions energy: -365.163 where: short stacking energy: -129.527 Base-Backbone interact. energy: -0.903 local terms energy: -122.650870 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -598.483037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.483037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.619664 (E_RNA) where: Base-Base interactions energy: -420.599 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.000 local terms energy: -178.106723 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -581.988199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.988199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.025222 (E_RNA) where: Base-Base interactions energy: -423.364 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.001 local terms energy: -159.414666 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -577.044391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.044391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.201610 (E_RNA) where: Base-Base interactions energy: -420.339 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.161 local terms energy: -156.808966 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -568.419255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.419255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.987416 (E_RNA) where: Base-Base interactions energy: -409.575 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.797 local terms energy: -158.615857 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -551.426091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.426091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.193753 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.008 local terms energy: -139.985431 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -48.159 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: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -515.762314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.762314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.295609 (E_RNA) where: Base-Base interactions energy: -382.913 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.456 local terms energy: -132.925916 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -37.753 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: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -503.830468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.830468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.177930 (E_RNA) where: Base-Base interactions energy: -373.388 where: short stacking energy: -139.856 Base-Backbone interact. energy: -0.979 local terms energy: -129.810691 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -38.832 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -484.407346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.407346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.829694 (E_RNA) where: Base-Base interactions energy: -378.076 where: short stacking energy: -132.335 Base-Backbone interact. energy: 3.871 local terms energy: -110.624039 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -8.976 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -476.276781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.276781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.241233 (E_RNA) where: Base-Base interactions energy: -345.202 where: short stacking energy: -121.554 Base-Backbone interact. energy: -0.345 local terms energy: -138.694709 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -491.713819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.713819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.307218 (E_RNA) where: Base-Base interactions energy: -353.727 where: short stacking energy: -118.210 Base-Backbone interact. energy: -0.418 local terms energy: -138.161798 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -600.300486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.300486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.496346 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.000 local terms energy: -173.208822 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -587.344647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.344647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.438858 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.000 local terms energy: -159.872524 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -568.830446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.830446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169137 (E_RNA) where: Base-Base interactions energy: -413.968 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.007 local terms energy: -155.868282 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -568.894576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.894576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.309092 (E_RNA) where: Base-Base interactions energy: -412.724 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.003 local terms energy: -156.581446 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -561.710168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.710168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032073 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.068 local terms energy: -149.160845 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -521.806480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.806480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.216120 (E_RNA) where: Base-Base interactions energy: -383.771 where: short stacking energy: -143.116 Base-Backbone interact. energy: -0.484 local terms energy: -137.961859 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -495.194130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.194130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.036918 (E_RNA) where: Base-Base interactions energy: -361.631 where: short stacking energy: -129.861 Base-Backbone interact. energy: -0.760 local terms energy: -134.646610 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -484.642266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.642266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.796799 (E_RNA) where: Base-Base interactions energy: -365.774 where: short stacking energy: -125.208 Base-Backbone interact. energy: 0.576 local terms energy: -122.598830 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -487.278976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.278976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.494109 (E_RNA) where: Base-Base interactions energy: -362.160 where: short stacking energy: -129.428 Base-Backbone interact. energy: -0.352 local terms energy: -125.982413 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -488.762875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.762875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.503106 (E_RNA) where: Base-Base interactions energy: -377.722 where: short stacking energy: -129.531 Base-Backbone interact. energy: -0.235 local terms energy: -111.546694 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -35.914 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: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -602.140763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.140763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.526746 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.004 local terms energy: -170.352394 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -592.406751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.406751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.666058 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.000 local terms energy: -168.281812 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -575.953534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.953534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.212316 (E_RNA) where: Base-Base interactions energy: -424.422 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.041 local terms energy: -151.749361 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -570.902907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.902907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280547 (E_RNA) where: Base-Base interactions energy: -413.558 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.009 local terms energy: -157.713075 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -564.349631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.349631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.678600 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.161 local terms energy: -152.466387 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -522.208756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.208756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.602346 (E_RNA) where: Base-Base interactions energy: -374.946 where: short stacking energy: -133.475 Base-Backbone interact. energy: -0.753 local terms energy: -146.902540 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -41.399 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: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -502.708043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.708043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.956282 (E_RNA) where: Base-Base interactions energy: -372.567 where: short stacking energy: -140.229 Base-Backbone interact. energy: 0.265 local terms energy: -132.654721 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -494.366673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.366673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.817997 (E_RNA) where: Base-Base interactions energy: -360.440 where: short stacking energy: -131.828 Base-Backbone interact. energy: 0.930 local terms energy: -137.308140 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -35.145 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -494.897864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.897864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.863419 (E_RNA) where: Base-Base interactions energy: -364.852 where: short stacking energy: -127.067 Base-Backbone interact. energy: 0.107 local terms energy: -134.117922 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 3.966 (S_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: 176 Temperature: 1.350000 Total energy: -480.250461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.250461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.541364 (E_RNA) where: Base-Base interactions energy: -356.464 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.428 local terms energy: -124.648926 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -34.152 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: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -593.046158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.046158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.150133 (E_RNA) where: Base-Base interactions energy: -424.286 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.002 local terms energy: -168.862278 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -575.502626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.502626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963934 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.000 local terms energy: -152.053305 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -582.531946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.531946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.592014 (E_RNA) where: Base-Base interactions energy: -425.170 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.002 local terms energy: -157.759782 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -572.900557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.267637 (E_RNA) where: Base-Base interactions energy: -416.291 where: short stacking energy: -157.650 Base-Backbone interact. energy: -0.001 local terms energy: -156.975703 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -555.071666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.071666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.882157 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.004 local terms energy: -155.744295 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -50.077 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -517.632279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.632279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.944160 (E_RNA) where: Base-Base interactions energy: -381.006 where: short stacking energy: -134.605 Base-Backbone interact. energy: 1.510 local terms energy: -138.447930 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -496.969256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.969256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.651305 (E_RNA) where: Base-Base interactions energy: -355.696 where: short stacking energy: -128.975 Base-Backbone interact. energy: -0.176 local terms energy: -142.779641 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -495.765956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.765956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.620906 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -133.240 Base-Backbone interact. energy: 0.635 local terms energy: -129.826177 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -491.203126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.203126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.127924 (E_RNA) where: Base-Base interactions energy: -363.071 where: short stacking energy: -133.404 Base-Backbone interact. energy: -0.165 local terms energy: -132.892450 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 4.925 (S_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: 177 Temperature: 1.350000 Total energy: -468.947109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.947109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.755851 (E_RNA) where: Base-Base interactions energy: -354.554 where: short stacking energy: -134.768 Base-Backbone interact. energy: -2.661 local terms energy: -113.540996 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -583.748575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.748575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.889889 (E_RNA) where: Base-Base interactions energy: -418.456 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.001 local terms energy: -165.432913 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -585.608744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.608744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255856 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.000 local terms energy: -170.513382 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -577.992457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.992457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.174086 (E_RNA) where: Base-Base interactions energy: -419.414 where: short stacking energy: -164.167 Base-Backbone interact. energy: 0.582 local terms energy: -159.753927 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -569.412468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.412468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.632967 (E_RNA) where: Base-Base interactions energy: -409.117 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.000 local terms energy: -160.515235 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -49.434 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: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -567.099722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.099722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349434 (E_RNA) where: Base-Base interactions energy: -421.429 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.001 local terms energy: -145.918842 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -494.002565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.002565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.138983 (E_RNA) where: Base-Base interactions energy: -362.573 where: short stacking energy: -136.339 Base-Backbone interact. energy: -1.085 local terms energy: -135.481535 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -503.206142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.206142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.284813 (E_RNA) where: Base-Base interactions energy: -365.058 where: short stacking energy: -131.111 Base-Backbone interact. energy: 1.303 local terms energy: -140.529713 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -491.066485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.066485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.942470 (E_RNA) where: Base-Base interactions energy: -357.788 where: short stacking energy: -126.615 Base-Backbone interact. energy: 0.241 local terms energy: -134.395096 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -489.044355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.044355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.880315 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -129.126 Base-Backbone interact. energy: 3.200 local terms energy: -136.868276 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -486.258354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.258354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.954057 (E_RNA) where: Base-Base interactions energy: -354.690 where: short stacking energy: -133.880 Base-Backbone interact. energy: 0.884 local terms energy: -139.148012 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -591.847862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.847862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.227685 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.486 local terms energy: -159.488178 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -582.143136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.236689 (E_RNA) where: Base-Base interactions energy: -420.822 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.002 local terms energy: -161.959527 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -585.263253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.263253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.574803 (E_RNA) where: Base-Base interactions energy: -423.488 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.001 local terms energy: -162.374180 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -564.784931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.784931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.163749 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.003 local terms energy: -153.015899 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.115 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -570.086925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.086925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.604580 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -155.808 Base-Backbone interact. energy: 0.025 local terms energy: -164.754946 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -50.605 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: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -498.670799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.670799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.005175 (E_RNA) where: Base-Base interactions energy: -368.874 where: short stacking energy: -141.540 Base-Backbone interact. energy: -0.179 local terms energy: -131.952870 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -497.252229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.252229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.366700 (E_RNA) where: Base-Base interactions energy: -366.872 where: short stacking energy: -127.927 Base-Backbone interact. energy: -0.756 local terms energy: -133.738073 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -512.393900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.393900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.694049 (E_RNA) where: Base-Base interactions energy: -385.697 where: short stacking energy: -136.629 Base-Backbone interact. energy: -1.079 local terms energy: -127.917963 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -37.635 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -488.661692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.661692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.630669 (E_RNA) where: Base-Base interactions energy: -366.862 where: short stacking energy: -135.006 Base-Backbone interact. energy: -1.368 local terms energy: -121.400608 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -36.450 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: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -488.127516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.127516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.562539 (E_RNA) where: Base-Base interactions energy: -369.785 where: short stacking energy: -134.614 Base-Backbone interact. energy: 2.387 local terms energy: -125.164406 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -608.418741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.418741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.511691 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.000 local terms energy: -174.514731 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.385 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -592.247091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.247091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.559203 (E_RNA) where: Base-Base interactions energy: -430.169 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.003 local terms energy: -162.386862 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -581.188522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.188522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.673419 (E_RNA) where: Base-Base interactions energy: -414.752 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.001 local terms energy: -166.920399 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -574.112083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.112083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.538535 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.001 local terms energy: -169.013386 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -567.825882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.825882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.126053 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.003 local terms energy: -156.232356 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -509.860012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.860012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.649117 (E_RNA) where: Base-Base interactions energy: -378.699 where: short stacking energy: -139.497 Base-Backbone interact. energy: -0.802 local terms energy: -131.354776 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -500.436917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.436917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.113394 (E_RNA) where: Base-Base interactions energy: -377.733 where: short stacking energy: -130.112 Base-Backbone interact. energy: 0.099 local terms energy: -123.479098 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -34.760 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: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -494.716969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.716969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.446728 (E_RNA) where: Base-Base interactions energy: -363.678 where: short stacking energy: -135.042 Base-Backbone interact. energy: 0.725 local terms energy: -133.493885 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -36.170 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: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -507.194251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.194251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.838606 (E_RNA) where: Base-Base interactions energy: -374.831 where: short stacking energy: -140.013 Base-Backbone interact. energy: 2.476 local terms energy: -135.483725 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -485.483623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.483623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.866845 (E_RNA) where: Base-Base interactions energy: -360.346 where: short stacking energy: -129.171 Base-Backbone interact. energy: 0.548 local terms energy: -129.069166 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -589.092090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.092090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.424080 (E_RNA) where: Base-Base interactions energy: -429.452 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.002 local terms energy: -160.142662 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -588.167975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.167975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.823609 (E_RNA) where: Base-Base interactions energy: -418.433 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.000 local terms energy: -170.390461 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -583.862822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.862822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.916547 (E_RNA) where: Base-Base interactions energy: -418.736 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.403 local terms energy: -164.778262 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -577.400025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.400025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.867409 (E_RNA) where: Base-Base interactions energy: -415.806 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.041 local terms energy: -162.020162 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -571.279669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.683822 (E_RNA) where: Base-Base interactions energy: -415.718 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.576 local terms energy: -155.390035 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -521.654761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.654761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.119259 (E_RNA) where: Base-Base interactions energy: -386.025 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.396 local terms energy: -137.697885 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -41.003 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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -528.335386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.335386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.503640 (E_RNA) where: Base-Base interactions energy: -383.581 where: short stacking energy: -137.483 Base-Backbone interact. energy: -1.224 local terms energy: -147.698883 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -40.428 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: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -503.806138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.806138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.402685 (E_RNA) where: Base-Base interactions energy: -368.493 where: short stacking energy: -131.740 Base-Backbone interact. energy: -0.530 local terms energy: -137.379659 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -476.821065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.821065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.901045 (E_RNA) where: Base-Base interactions energy: -353.545 where: short stacking energy: -128.546 Base-Backbone interact. energy: 2.306 local terms energy: -126.661620 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -36.533 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: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -480.197680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.197680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.127827 (E_RNA) where: Base-Base interactions energy: -362.389 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.602 local terms energy: -119.137045 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -37.125 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: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -594.977967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.977967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.128160 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.001 local terms energy: -164.371951 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -589.497927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.497927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.834684 (E_RNA) where: Base-Base interactions energy: -426.868 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.240 local terms energy: -162.727257 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -591.944565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.944565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.084239 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.001 local terms energy: -159.637212 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -571.610298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.610298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094217 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.123 local terms energy: -161.553142 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -48.943 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -518.819205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.819205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.952543 (E_RNA) where: Base-Base interactions energy: -374.313 where: short stacking energy: -136.798 Base-Backbone interact. energy: -1.038 local terms energy: -144.601109 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -41.934 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -559.936471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.936471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.239792 (E_RNA) where: Base-Base interactions energy: -409.091 where: short stacking energy: -156.045 Base-Backbone interact. energy: 1.032 local terms energy: -152.180377 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -510.083827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.083827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.165296 (E_RNA) where: Base-Base interactions energy: -370.157 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.460 local terms energy: -141.548227 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -41.993 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: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -493.965408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.965408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.484779 (E_RNA) where: Base-Base interactions energy: -373.059 where: short stacking energy: -131.513 Base-Backbone interact. energy: -0.423 local terms energy: -123.003335 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -489.441400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.441400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.642040 (E_RNA) where: Base-Base interactions energy: -363.219 where: short stacking energy: -129.869 Base-Backbone interact. energy: -0.621 local terms energy: -127.801669 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -40.696 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -468.661631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.661631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.218648 (E_RNA) where: Base-Base interactions energy: -346.359 where: short stacking energy: -124.958 Base-Backbone interact. energy: 3.663 local terms energy: -132.522337 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -596.297831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.297831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.563702 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.002 local terms energy: -166.417077 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -50.603 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: 183 Temperature: 0.950000 Total energy: -594.418618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.418618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.736630 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.001 local terms energy: -167.839336 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -583.986724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.986724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275066 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.088 local terms energy: -151.191105 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -574.361226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.361226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.185232 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.004 local terms energy: -162.658530 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -50.625 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: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -524.508759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.508759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.109999 (E_RNA) where: Base-Base interactions energy: -381.955 where: short stacking energy: -135.919 Base-Backbone interact. energy: 0.884 local terms energy: -144.039630 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -554.818262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.818262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.365180 (E_RNA) where: Base-Base interactions energy: -405.040 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.002 local terms energy: -150.323351 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -496.780953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.780953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.615752 (E_RNA) where: Base-Base interactions energy: -370.481 where: short stacking energy: -141.051 Base-Backbone interact. energy: 0.476 local terms energy: -128.611274 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -38.153 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -507.016286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.016286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.211661 (E_RNA) where: Base-Base interactions energy: -365.757 where: short stacking energy: -135.871 Base-Backbone interact. energy: -0.216 local terms energy: -145.239546 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -485.980627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.980627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.447354 (E_RNA) where: Base-Base interactions energy: -356.026 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.274 local terms energy: -135.147803 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -478.495340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.495340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.968504 (E_RNA) where: Base-Base interactions energy: -358.039 where: short stacking energy: -127.120 Base-Backbone interact. energy: -1.167 local terms energy: -121.762604 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -597.976753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.976753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.141680 (E_RNA) where: Base-Base interactions energy: -435.234 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.006 local terms energy: -162.901631 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -580.789231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.830552 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.002 local terms energy: -161.185628 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -579.972163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.972163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165698 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.005 local terms energy: -166.239643 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -567.595483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.595483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374257 (E_RNA) where: Base-Base interactions energy: -410.777 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.154 local terms energy: -157.463120 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -560.912106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.912106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.179479 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.002 local terms energy: -151.292057 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -528.599402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.599402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.150848 (E_RNA) where: Base-Base interactions energy: -389.173 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.644 local terms energy: -139.333588 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -42.671 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: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -504.347564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.347564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.568225 (E_RNA) where: Base-Base interactions energy: -360.899 where: short stacking energy: -129.584 Base-Backbone interact. energy: 0.483 local terms energy: -145.152959 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -39.899 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: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -495.364099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.364099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.532082 (E_RNA) where: Base-Base interactions energy: -369.297 where: short stacking energy: -131.670 Base-Backbone interact. energy: 0.458 local terms energy: -130.692808 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -39.907 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: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -499.424851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.424851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.179127 (E_RNA) where: Base-Base interactions energy: -365.901 where: short stacking energy: -137.193 Base-Backbone interact. energy: -1.150 local terms energy: -133.127926 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -36.571 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: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -493.519440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.519440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.996990 (E_RNA) where: Base-Base interactions energy: -375.563 where: short stacking energy: -133.511 Base-Backbone interact. energy: -0.436 local terms energy: -117.997846 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -590.174816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.174816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.238337 (E_RNA) where: Base-Base interactions energy: -430.357 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.202 local terms energy: -159.679072 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -592.239722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.239722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.530470 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.001 local terms energy: -165.480442 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.690 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: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -578.771935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.771935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.992121 (E_RNA) where: Base-Base interactions energy: -426.235 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.000 local terms energy: -152.756604 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -565.924780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.924780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.111950 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -147.445 Base-Backbone interact. energy: -0.242 local terms energy: -159.796856 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -562.194224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.194224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.293017 (E_RNA) where: Base-Base interactions energy: -412.812 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.043 local terms energy: -149.437476 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -515.549829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.549829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.571052 (E_RNA) where: Base-Base interactions energy: -372.809 where: short stacking energy: -137.319 Base-Backbone interact. energy: -0.484 local terms energy: -144.277737 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -39.654 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: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -510.644552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.644552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.249383 (E_RNA) where: Base-Base interactions energy: -372.468 where: short stacking energy: -134.239 Base-Backbone interact. energy: -1.068 local terms energy: -137.713288 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -39.499 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: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -509.173594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.173594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.677096 (E_RNA) where: Base-Base interactions energy: -375.809 where: short stacking energy: -133.772 Base-Backbone interact. energy: -1.526 local terms energy: -132.342860 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -495.960255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.960255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.584528 (E_RNA) where: Base-Base interactions energy: -370.391 where: short stacking energy: -136.647 Base-Backbone interact. energy: -0.159 local terms energy: -128.034401 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -36.009 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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -494.980008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.980008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.496461 (E_RNA) where: Base-Base interactions energy: -365.018 where: short stacking energy: -132.534 Base-Backbone interact. energy: -0.722 local terms energy: -130.756005 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -36.966 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: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -591.360120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.360120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553835 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.001 local terms energy: -163.684745 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -591.556377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.309264 (E_RNA) where: Base-Base interactions energy: -425.113 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.001 local terms energy: -167.195517 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -570.601315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.601315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.912497 (E_RNA) where: Base-Base interactions energy: -417.709 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.053 local terms energy: -153.150432 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -578.108301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.108301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.298075 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.001 local terms energy: -153.888028 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -562.431821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.431821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.640193 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.043 local terms energy: -152.001810 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -518.337552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.337552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.846749 (E_RNA) where: Base-Base interactions energy: -377.941 where: short stacking energy: -137.961 Base-Backbone interact. energy: 0.942 local terms energy: -141.847470 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -38.447 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: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -498.893379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.893379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.505599 (E_RNA) where: Base-Base interactions energy: -358.642 where: short stacking energy: -125.581 Base-Backbone interact. energy: -1.343 local terms energy: -139.520462 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -501.396729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.396729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.453117 (E_RNA) where: Base-Base interactions energy: -375.907 where: short stacking energy: -136.986 Base-Backbone interact. energy: -1.938 local terms energy: -124.608057 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -40.623 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: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -496.369957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.369957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.527527 (E_RNA) where: Base-Base interactions energy: -353.536 where: short stacking energy: -125.342 Base-Backbone interact. energy: 0.751 local terms energy: -145.742382 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -483.615422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.615422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.580954 (E_RNA) where: Base-Base interactions energy: -352.116 where: short stacking energy: -126.863 Base-Backbone interact. energy: 2.258 local terms energy: -137.722551 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -602.327693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.327693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.626597 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -173.579 Base-Backbone interact. energy: -0.001 local terms energy: -169.877484 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -596.658680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.658680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.775794 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.001 local terms energy: -166.961025 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -579.368965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.368965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.581646 (E_RNA) where: Base-Base interactions energy: -426.650 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.022 local terms energy: -154.388778 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -571.673191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.673191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.724945 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.002 local terms energy: -148.086725 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -567.731759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.731759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.331500 (E_RNA) where: Base-Base interactions energy: -415.696 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.158 local terms energy: -152.718198 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -512.027396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.027396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.337511 (E_RNA) where: Base-Base interactions energy: -379.174 where: short stacking energy: -139.656 Base-Backbone interact. energy: 1.018 local terms energy: -134.181332 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -508.354031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.819393 (E_RNA) where: Base-Base interactions energy: -376.560 where: short stacking energy: -142.359 Base-Backbone interact. energy: 2.862 local terms energy: -135.121680 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -511.391847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.391847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.896985 (E_RNA) where: Base-Base interactions energy: -375.646 where: short stacking energy: -134.245 Base-Backbone interact. energy: 1.785 local terms energy: -138.036090 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -497.175849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.175849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.616250 (E_RNA) where: Base-Base interactions energy: -360.874 where: short stacking energy: -135.630 Base-Backbone interact. energy: -0.092 local terms energy: -140.649483 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -462.523825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.523825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.701486 (E_RNA) where: Base-Base interactions energy: -348.414 where: short stacking energy: -130.107 Base-Backbone interact. energy: -0.160 local terms energy: -117.486374 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -592.355203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.355203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.574105 (E_RNA) where: Base-Base interactions energy: -424.289 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.002 local terms energy: -168.283356 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -594.032973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.032973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.163832 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.008 local terms energy: -164.513266 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -591.398514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.692480 (E_RNA) where: Base-Base interactions energy: -425.722 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.001 local terms energy: -165.969497 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -561.213592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.213592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.439180 (E_RNA) where: Base-Base interactions energy: -412.482 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.043 local terms energy: -151.051941 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -563.997743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.997743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.370345 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.001 local terms energy: -141.254322 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -520.795450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.795450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.437474 (E_RNA) where: Base-Base interactions energy: -383.797 where: short stacking energy: -140.652 Base-Backbone interact. energy: 0.968 local terms energy: -138.608551 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -511.742427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.742427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.130491 (E_RNA) where: Base-Base interactions energy: -374.464 where: short stacking energy: -133.230 Base-Backbone interact. energy: 0.152 local terms energy: -139.818945 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -37.230 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -499.860719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.860719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.770103 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -132.949 Base-Backbone interact. energy: -1.398 local terms energy: -126.917731 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -487.730641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.730641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.616402 (E_RNA) where: Base-Base interactions energy: -359.399 where: short stacking energy: -132.241 Base-Backbone interact. energy: 5.230 local terms energy: -136.446847 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -42.094 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: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -482.975946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.975946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.825332 (E_RNA) where: Base-Base interactions energy: -348.833 where: short stacking energy: -125.316 Base-Backbone interact. energy: 0.736 local terms energy: -136.728117 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -38.219 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: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -595.257769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.257769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.440577 (E_RNA) where: Base-Base interactions energy: -425.653 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.001 local terms energy: -169.787090 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -50.062 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: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -581.830570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.830570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.138265 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.001 local terms energy: -162.799894 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -585.594202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.594202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.967327 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.012 local terms energy: -158.165833 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -561.941984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.941984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.220641 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.013 local terms energy: -149.936752 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -554.985091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.985091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.202249 (E_RNA) where: Base-Base interactions energy: -400.064 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.211 local terms energy: -154.927373 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -528.582005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.582005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.076900 (E_RNA) where: Base-Base interactions energy: -394.596 where: short stacking energy: -148.200 Base-Backbone interact. energy: 6.034 local terms energy: -140.514441 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -500.097433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.097433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.619379 (E_RNA) where: Base-Base interactions energy: -366.914 where: short stacking energy: -133.301 Base-Backbone interact. energy: 5.253 local terms energy: -138.958029 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -492.175517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.175517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.209207 (E_RNA) where: Base-Base interactions energy: -370.122 where: short stacking energy: -138.074 Base-Backbone interact. energy: 0.744 local terms energy: -123.831541 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -484.434492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.434492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.691789 (E_RNA) where: Base-Base interactions energy: -370.423 where: short stacking energy: -129.476 Base-Backbone interact. energy: -0.700 local terms energy: -117.249397 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -477.462228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.462228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.977748 (E_RNA) where: Base-Base interactions energy: -368.957 where: short stacking energy: -129.590 Base-Backbone interact. energy: -1.068 local terms energy: -109.952920 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -592.691073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.772833 (E_RNA) where: Base-Base interactions energy: -430.106 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.001 local terms energy: -162.665523 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -593.780598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.780598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911814 (E_RNA) where: Base-Base interactions energy: -430.121 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.001 local terms energy: -164.347889 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -580.324602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.324602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.823448 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.002 local terms energy: -158.418127 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -579.016125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.016125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.157760 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.128 local terms energy: -159.104307 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -532.352406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.352406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.361829 (E_RNA) where: Base-Base interactions energy: -383.669 where: short stacking energy: -142.467 Base-Backbone interact. energy: 1.997 local terms energy: -152.688955 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -560.518270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.139437 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.000 local terms energy: -151.130977 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -507.949745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.949745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.763246 (E_RNA) where: Base-Base interactions energy: -374.062 where: short stacking energy: -135.416 Base-Backbone interact. energy: 0.400 local terms energy: -135.100650 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -483.585128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.585128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.130005 (E_RNA) where: Base-Base interactions energy: -360.354 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.882 local terms energy: -122.894546 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -475.406814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.406814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.686967 (E_RNA) where: Base-Base interactions energy: -353.736 where: short stacking energy: -129.392 Base-Backbone interact. energy: 3.415 local terms energy: -131.365745 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 6.280 (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: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -466.713038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.713038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.884037 (E_RNA) where: Base-Base interactions energy: -355.485 where: short stacking energy: -134.975 Base-Backbone interact. energy: 0.829 local terms energy: -115.228336 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 3.171 (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: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -593.772055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.772055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.892011 (E_RNA) where: Base-Base interactions energy: -427.055 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.001 local terms energy: -166.835957 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -590.183654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.183654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.452234 (E_RNA) where: Base-Base interactions energy: -429.475 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.000 local terms energy: -160.977284 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -575.565479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.565479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.095576 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.164 local terms energy: -153.925437 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -565.738943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.738943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.783922 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.028 local terms energy: -160.185161 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -533.706565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.706565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.226266 (E_RNA) where: Base-Base interactions energy: -391.193 where: short stacking energy: -144.223 Base-Backbone interact. energy: 0.469 local terms energy: -143.502879 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -566.906057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.906057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349016 (E_RNA) where: Base-Base interactions energy: -414.570 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.016 local terms energy: -152.762786 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.552 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: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -512.082835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.082835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.390962 (E_RNA) where: Base-Base interactions energy: -372.828 where: short stacking energy: -137.130 Base-Backbone interact. energy: 0.196 local terms energy: -140.758984 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -39.243 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: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -466.003698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.003698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.660137 (E_RNA) where: Base-Base interactions energy: -330.361 where: short stacking energy: -115.395 Base-Backbone interact. energy: 0.494 local terms energy: -137.793111 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -475.341938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.341938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.783779 (E_RNA) where: Base-Base interactions energy: -344.443 where: short stacking energy: -129.398 Base-Backbone interact. energy: -1.020 local terms energy: -132.320642 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -475.234867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.234867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.412733 (E_RNA) where: Base-Base interactions energy: -340.556 where: short stacking energy: -124.601 Base-Backbone interact. energy: -3.123 local terms energy: -134.733507 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -40.907 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: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -592.318855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.318855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413285 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.588 local terms energy: -162.383361 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -587.926349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.926349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.321707 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.002 local terms energy: -169.201917 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -568.650564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.650564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.927056 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -152.418 Base-Backbone interact. energy: 0.966 local terms energy: -163.955944 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -569.237411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.237411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.579024 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.041 local terms energy: -156.356213 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -567.592727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.592727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013369 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.260 local terms energy: -162.191431 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -528.195340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.195340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.684265 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -144.316 Base-Backbone interact. energy: 0.631 local terms energy: -143.130614 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -501.221864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.221864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.306285 (E_RNA) where: Base-Base interactions energy: -365.099 where: short stacking energy: -130.665 Base-Backbone interact. energy: 0.554 local terms energy: -138.799712 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -481.091302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.091302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.496057 (E_RNA) where: Base-Base interactions energy: -363.014 where: short stacking energy: -127.786 Base-Backbone interact. energy: 0.572 local terms energy: -120.053411 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -35.611 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: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -476.341254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.341254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.014751 (E_RNA) where: Base-Base interactions energy: -360.941 where: short stacking energy: -134.172 Base-Backbone interact. energy: 2.430 local terms energy: -119.503260 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -38.353 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -488.763726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.763726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.517553 (E_RNA) where: Base-Base interactions energy: -360.667 where: short stacking energy: -130.830 Base-Backbone interact. energy: 0.719 local terms energy: -131.569226 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -593.941095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.941095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.128084 (E_RNA) where: Base-Base interactions energy: -426.642 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.000 local terms energy: -167.485642 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -584.571516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.571516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074337 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.005 local terms energy: -164.012847 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -580.373892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.373892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.706252 (E_RNA) where: Base-Base interactions energy: -421.999 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.002 local terms energy: -158.705253 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -574.150237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.497528 (E_RNA) where: Base-Base interactions energy: -406.336 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.004 local terms energy: -168.157913 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -565.287678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.287678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.708302 (E_RNA) where: Base-Base interactions energy: -416.831 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.007 local terms energy: -148.870477 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -519.636125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.636125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.477959 (E_RNA) where: Base-Base interactions energy: -386.482 where: short stacking energy: -142.759 Base-Backbone interact. energy: 1.964 local terms energy: -135.960221 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -40.054 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: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -489.627065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.627065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.200994 (E_RNA) where: Base-Base interactions energy: -356.417 where: short stacking energy: -139.479 Base-Backbone interact. energy: 0.611 local terms energy: -137.633375 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -508.286889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.286889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.009917 (E_RNA) where: Base-Base interactions energy: -372.514 where: short stacking energy: -131.177 Base-Backbone interact. energy: -0.206 local terms energy: -140.068390 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -482.966527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.966527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.691335 (E_RNA) where: Base-Base interactions energy: -354.591 where: short stacking energy: -130.471 Base-Backbone interact. energy: 0.487 local terms energy: -129.587141 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -39.356 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: 193 Temperature: 1.350000 Total energy: -495.640879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.640879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.489105 (E_RNA) where: Base-Base interactions energy: -364.199 where: short stacking energy: -133.253 Base-Backbone interact. energy: 2.074 local terms energy: -134.363569 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -599.339385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.339385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.832825 (E_RNA) where: Base-Base interactions energy: -430.611 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.214 local terms energy: -169.008084 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -578.289409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.289409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.680858 (E_RNA) where: Base-Base interactions energy: -413.896 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.047 local terms energy: -166.524783 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -586.332955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.332955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.693612 (E_RNA) where: Base-Base interactions energy: -424.166 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.041 local terms energy: -162.486606 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -577.683805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.683805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821160 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.001 local terms energy: -151.238955 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -561.359418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.817024 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.001 local terms energy: -143.368993 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -516.730386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.730386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.218098 (E_RNA) where: Base-Base interactions energy: -383.421 where: short stacking energy: -136.808 Base-Backbone interact. energy: 0.456 local terms energy: -134.253491 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -509.921417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.921417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.005357 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -140.989 Base-Backbone interact. energy: 3.522 local terms energy: -133.226203 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -490.196072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.196072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.312234 (E_RNA) where: Base-Base interactions energy: -364.833 where: short stacking energy: -129.799 Base-Backbone interact. energy: 1.191 local terms energy: -129.160653 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -486.316873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.316873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.345196 (E_RNA) where: Base-Base interactions energy: -361.895 where: short stacking energy: -127.862 Base-Backbone interact. energy: -0.310 local terms energy: -127.140047 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -36.353 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: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -479.778701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.778701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.441982 (E_RNA) where: Base-Base interactions energy: -353.354 where: short stacking energy: -127.826 Base-Backbone interact. energy: 0.892 local terms energy: -127.980479 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -39.334 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: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -597.983346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.983346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.405851 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.291 local terms energy: -172.477152 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -48.944 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: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -592.435704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.435704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.668705 (E_RNA) where: Base-Base interactions energy: -426.342 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.001 local terms energy: -166.324904 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -570.498791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.795327 (E_RNA) where: Base-Base interactions energy: -414.433 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.002 local terms energy: -157.671239 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -581.859879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.859879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.047788 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.000 local terms energy: -157.026403 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -48.546 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -560.020985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.020985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.412455 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.033 local terms energy: -149.486032 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -524.635097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.635097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.991185 (E_RNA) where: Base-Base interactions energy: -387.664 where: short stacking energy: -140.594 Base-Backbone interact. energy: -0.328 local terms energy: -136.999593 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -523.888678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.888678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.100210 (E_RNA) where: Base-Base interactions energy: -384.197 where: short stacking energy: -144.806 Base-Backbone interact. energy: 0.009 local terms energy: -141.108999 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -492.589561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.589561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.511362 (E_RNA) where: Base-Base interactions energy: -372.433 where: short stacking energy: -135.627 Base-Backbone interact. energy: 1.573 local terms energy: -124.651745 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -480.444336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.444336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.100604 (E_RNA) where: Base-Base interactions energy: -355.959 where: short stacking energy: -132.617 Base-Backbone interact. energy: 0.274 local terms energy: -128.756435 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -477.047293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.047293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.498299 (E_RNA) where: Base-Base interactions energy: -354.979 where: short stacking energy: -130.917 Base-Backbone interact. energy: 0.540 local terms energy: -125.059589 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -37.918 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: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -590.836754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.836754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.889126 (E_RNA) where: Base-Base interactions energy: -432.827 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.001 local terms energy: -158.061892 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -581.520872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.665488 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.173 local terms energy: -161.521890 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -576.977273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.977273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.831657 (E_RNA) where: Base-Base interactions energy: -415.773 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.001 local terms energy: -162.057887 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -49.499 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: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -561.073521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.073521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.432467 (E_RNA) where: Base-Base interactions energy: -412.347 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.003 local terms energy: -149.873303 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -559.676679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.676679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.113849 (E_RNA) where: Base-Base interactions energy: -416.791 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.034 local terms energy: -143.289015 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -518.015190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.015190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.857667 (E_RNA) where: Base-Base interactions energy: -373.630 where: short stacking energy: -133.866 Base-Backbone interact. energy: -0.849 local terms energy: -144.378305 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -42.069 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: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -518.382406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.382406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.483645 (E_RNA) where: Base-Base interactions energy: -387.051 where: short stacking energy: -143.350 Base-Backbone interact. energy: 0.070 local terms energy: -133.537982 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -512.943513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.943513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.684593 (E_RNA) where: Base-Base interactions energy: -383.704 where: short stacking energy: -140.646 Base-Backbone interact. energy: 2.635 local terms energy: -132.615386 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -37.502 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -484.070246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.070246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.807544 (E_RNA) where: Base-Base interactions energy: -363.312 where: short stacking energy: -134.698 Base-Backbone interact. energy: 1.223 local terms energy: -123.718272 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -37.088 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: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -469.717074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.717074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.949550 (E_RNA) where: Base-Base interactions energy: -347.003 where: short stacking energy: -120.126 Base-Backbone interact. energy: -1.597 local terms energy: -124.050811 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -594.602378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.602378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.888351 (E_RNA) where: Base-Base interactions energy: -427.540 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.000 local terms energy: -167.348264 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -591.564234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.564234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.800351 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.002 local terms energy: -166.586803 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -573.938034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.938034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.195283 (E_RNA) where: Base-Base interactions energy: -414.577 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.001 local terms energy: -159.617958 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -560.326627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.326627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.795432 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.021 local terms energy: -145.666043 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -563.453564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.453564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.602914 (E_RNA) where: Base-Base interactions energy: -409.659 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.135 local terms energy: -153.809343 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -529.132722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.132722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.534892 (E_RNA) where: Base-Base interactions energy: -389.279 where: short stacking energy: -142.202 Base-Backbone interact. energy: -0.239 local terms energy: -141.682265 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -516.222864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.222864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.084497 (E_RNA) where: Base-Base interactions energy: -384.648 where: short stacking energy: -141.086 Base-Backbone interact. energy: -0.186 local terms energy: -132.318365 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -485.915926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.915926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.474778 (E_RNA) where: Base-Base interactions energy: -355.915 where: short stacking energy: -125.298 Base-Backbone interact. energy: 0.165 local terms energy: -130.724929 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -484.109599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.109599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.031516 (E_RNA) where: Base-Base interactions energy: -363.825 where: short stacking energy: -129.976 Base-Backbone interact. energy: -0.683 local terms energy: -120.524093 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -36.389 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: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -461.929671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.929671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.370859 (E_RNA) where: Base-Base interactions energy: -337.174 where: short stacking energy: -123.486 Base-Backbone interact. energy: 1.399 local terms energy: -128.595469 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -37.734 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -595.988930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.988930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.207598 (E_RNA) where: Base-Base interactions energy: -433.303 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.001 local terms energy: -162.904158 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -583.310102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.310102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.531056 (E_RNA) where: Base-Base interactions energy: -423.778 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.000 local terms energy: -159.752643 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -586.646193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.646193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.114437 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.013 local terms energy: -162.602409 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -567.375707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.463172 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.005 local terms energy: -150.888983 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -525.044604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.044604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.307973 (E_RNA) where: Base-Base interactions energy: -371.184 where: short stacking energy: -136.420 Base-Backbone interact. energy: -2.092 local terms energy: -152.031708 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -561.879489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.879489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.355449 (E_RNA) where: Base-Base interactions energy: -399.256 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.282 local terms energy: -162.817529 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -50.757 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: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -519.382354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.382354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.981176 (E_RNA) where: Base-Base interactions energy: -398.853 where: short stacking energy: -148.660 Base-Backbone interact. energy: 1.519 local terms energy: -122.646712 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -491.180582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.180582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.973210 (E_RNA) where: Base-Base interactions energy: -366.958 where: short stacking energy: -128.552 Base-Backbone interact. energy: 0.343 local terms energy: -126.358792 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -485.375216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.375216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.736953 (E_RNA) where: Base-Base interactions energy: -361.188 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.666 local terms energy: -125.883020 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -37.296 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: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -471.451850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.451850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.019868 (E_RNA) where: Base-Base interactions energy: -362.260 where: short stacking energy: -134.930 Base-Backbone interact. energy: 5.875 local terms energy: -115.634225 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -589.414368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.414368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.744118 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.000 local terms energy: -166.185968 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -596.352532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.352532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.465225 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.001 local terms energy: -173.262856 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -582.732995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.732995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.101003 (E_RNA) where: Base-Base interactions energy: -424.641 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.238 local terms energy: -158.221509 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -580.709611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.829246 (E_RNA) where: Base-Base interactions energy: -412.244 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.287 local terms energy: -168.889861 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -535.900311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.900311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.751219 (E_RNA) where: Base-Base interactions energy: -399.506 where: short stacking energy: -147.902 Base-Backbone interact. energy: -0.913 local terms energy: -136.332691 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -561.827857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.827857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.187095 (E_RNA) where: Base-Base interactions energy: -419.242 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.002 local terms energy: -142.942663 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -493.311160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.311160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.170651 (E_RNA) where: Base-Base interactions energy: -364.733 where: short stacking energy: -129.878 Base-Backbone interact. energy: -0.128 local terms energy: -129.652306 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -491.148421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.148421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.671374 (E_RNA) where: Base-Base interactions energy: -350.165 where: short stacking energy: -128.118 Base-Backbone interact. energy: 0.839 local terms energy: -142.344975 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -472.754624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.754624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.341601 (E_RNA) where: Base-Base interactions energy: -341.797 where: short stacking energy: -128.948 Base-Backbone interact. energy: -2.442 local terms energy: -129.102434 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -38.444 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: 199 Temperature: 1.350000 Total energy: -471.055066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.055066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.815121 (E_RNA) where: Base-Base interactions energy: -347.728 where: short stacking energy: -122.433 Base-Backbone interact. energy: 1.912 local terms energy: -125.999490 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -34.405 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -597.280750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.280750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.643115 (E_RNA) where: Base-Base interactions energy: -432.492 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.001 local terms energy: -165.150566 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -586.537643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.537643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.728403 (E_RNA) where: Base-Base interactions energy: -425.515 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.001 local terms energy: -161.212492 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -575.089301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.089301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.220665 (E_RNA) where: Base-Base interactions energy: -419.872 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.122 local terms energy: -155.226257 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -565.004087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.004087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.447545 (E_RNA) where: Base-Base interactions energy: -416.637 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.036 local terms energy: -151.584160 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -569.997481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.615658 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.161 local terms energy: -154.201682 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -50.282 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: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -526.231317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.231317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.309579 (E_RNA) where: Base-Base interactions energy: -384.418 where: short stacking energy: -144.144 Base-Backbone interact. energy: 3.961 local terms energy: -147.852899 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -506.439928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.439928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.719278 (E_RNA) where: Base-Base interactions energy: -369.533 where: short stacking energy: -133.450 Base-Backbone interact. energy: 1.707 local terms energy: -139.892557 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -504.221484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.221484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.474000 (E_RNA) where: Base-Base interactions energy: -368.594 where: short stacking energy: -135.617 Base-Backbone interact. energy: -0.685 local terms energy: -136.195146 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -39.506 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -486.265443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.265443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.581176 (E_RNA) where: Base-Base interactions energy: -362.470 where: short stacking energy: -134.739 Base-Backbone interact. energy: 1.596 local terms energy: -126.707335 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -462.624445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.624445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.976149 (E_RNA) where: Base-Base interactions energy: -342.386 where: short stacking energy: -124.586 Base-Backbone interact. energy: -0.418 local terms energy: -122.171388 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -39.078 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -593.007997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.007997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.212779 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.041 local terms energy: -166.702447 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -583.405612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.405612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.705225 (E_RNA) where: Base-Base interactions energy: -422.038 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.000 local terms energy: -161.666923 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -583.374171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435843 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.001 local terms energy: -157.384257 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -567.385766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.681128 (E_RNA) where: Base-Base interactions energy: -415.051 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.043 local terms energy: -152.587877 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -554.289494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.289494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.630777 (E_RNA) where: Base-Base interactions energy: -410.098 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.025 local terms energy: -147.728477 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -509.458353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.458353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.481723 (E_RNA) where: Base-Base interactions energy: -374.053 where: short stacking energy: -132.388 Base-Backbone interact. energy: -0.155 local terms energy: -136.274156 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -35.093 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: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -512.390027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.390027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.114063 (E_RNA) where: Base-Base interactions energy: -386.160 where: short stacking energy: -142.357 Base-Backbone interact. energy: -0.482 local terms energy: -126.471999 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -37.885 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -513.803538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.803538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.997446 (E_RNA) where: Base-Base interactions energy: -378.850 where: short stacking energy: -136.662 Base-Backbone interact. energy: 0.542 local terms energy: -136.689804 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -39.981 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: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -483.896844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.896844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.325129 (E_RNA) where: Base-Base interactions energy: -355.562 where: short stacking energy: -130.157 Base-Backbone interact. energy: -0.528 local terms energy: -130.234744 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -33.289 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: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -479.634217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.634217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.812682 (E_RNA) where: Base-Base interactions energy: -355.394 where: short stacking energy: -134.297 Base-Backbone interact. energy: 1.561 local terms energy: -129.978959 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 4.178 (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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -591.118654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.382483 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.042 local terms energy: -164.979899 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -590.250988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.250988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.607725 (E_RNA) where: Base-Base interactions energy: -422.192 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.280 local terms energy: -168.136425 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -573.763828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.763828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950752 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.002 local terms energy: -148.628677 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -572.934154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.934154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.039563 (E_RNA) where: Base-Base interactions energy: -411.731 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.001 local terms energy: -161.307667 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -547.881467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.881467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.122909 (E_RNA) where: Base-Base interactions energy: -407.681 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.074 local terms energy: -140.367898 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -518.387393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.387393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.093953 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -151.294 Base-Backbone interact. energy: 2.849 local terms energy: -129.149118 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -39.551 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: 202 Temperature: 1.200000 Total energy: -517.582538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.582538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.307566 (E_RNA) where: Base-Base interactions energy: -381.131 where: short stacking energy: -138.612 Base-Backbone interact. energy: 0.843 local terms energy: -138.019917 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -37.813 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -503.049801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.049801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.036235 (E_RNA) where: Base-Base interactions energy: -371.367 where: short stacking energy: -135.723 Base-Backbone interact. energy: -0.357 local terms energy: -132.312271 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -38.704 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: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -498.556317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.556317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.903210 (E_RNA) where: Base-Base interactions energy: -363.337 where: short stacking energy: -128.986 Base-Backbone interact. energy: 0.408 local terms energy: -141.973487 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -476.237802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.237802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.503786 (E_RNA) where: Base-Base interactions energy: -355.352 where: short stacking energy: -125.340 Base-Backbone interact. energy: 0.744 local terms energy: -126.035840 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -595.301173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.301173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.732731 (E_RNA) where: Base-Base interactions energy: -427.893 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.000 local terms energy: -167.839701 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.363 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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -588.451031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.451031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.582511 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.007 local terms energy: -165.641099 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -582.678615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.678615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.977669 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.004 local terms energy: -163.402695 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -570.060317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717487 (E_RNA) where: Base-Base interactions energy: -419.388 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.002 local terms energy: -151.870159 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -537.877130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.877130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.529536 (E_RNA) where: Base-Base interactions energy: -395.619 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.027 local terms energy: -143.967494 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -515.306041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.306041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.803258 (E_RNA) where: Base-Base interactions energy: -380.120 where: short stacking energy: -142.032 Base-Backbone interact. energy: -0.455 local terms energy: -135.227663 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -39.761 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -513.197941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.197941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.806738 (E_RNA) where: Base-Base interactions energy: -379.860 where: short stacking energy: -138.554 Base-Backbone interact. energy: 0.560 local terms energy: -134.506907 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -501.723730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.723730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.777270 (E_RNA) where: Base-Base interactions energy: -381.352 where: short stacking energy: -136.445 Base-Backbone interact. energy: 0.529 local terms energy: -122.954458 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -38.459 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: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -490.229681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.229681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.847090 (E_RNA) where: Base-Base interactions energy: -367.686 where: short stacking energy: -128.774 Base-Backbone interact. energy: -0.659 local terms energy: -125.501793 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -461.221661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.221661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.212635 (E_RNA) where: Base-Base interactions energy: -335.083 where: short stacking energy: -112.426 Base-Backbone interact. energy: -1.256 local terms energy: -127.873606 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -599.014378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.403338 (E_RNA) where: Base-Base interactions energy: -434.470 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.041 local terms energy: -164.892442 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -52.677 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -583.446862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.446862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.680222 (E_RNA) where: Base-Base interactions energy: -422.786 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.042 local terms energy: -160.852386 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -583.089166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.089166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.237926 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.005 local terms energy: -159.873054 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -561.786421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.786421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.531503 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.785 local terms energy: -156.900545 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -550.087168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.087168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.780908 (E_RNA) where: Base-Base interactions energy: -404.139 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.249 local terms energy: -146.393229 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -524.773852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.773852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.549607 (E_RNA) where: Base-Base interactions energy: -384.571 where: short stacking energy: -138.414 Base-Backbone interact. energy: -0.293 local terms energy: -140.685322 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -39.265 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: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -499.798812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.798812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.454336 (E_RNA) where: Base-Base interactions energy: -365.864 where: short stacking energy: -129.858 Base-Backbone interact. energy: 0.836 local terms energy: -138.426108 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 3.656 (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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -491.984750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.984750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.498663 (E_RNA) where: Base-Base interactions energy: -366.034 where: short stacking energy: -136.231 Base-Backbone interact. energy: 2.244 local terms energy: -130.708862 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 2.514 (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: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -472.415540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.415540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.577489 (E_RNA) where: Base-Base interactions energy: -351.193 where: short stacking energy: -120.673 Base-Backbone interact. energy: -0.230 local terms energy: -123.524728 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -486.321271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.321271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.800553 (E_RNA) where: Base-Base interactions energy: -361.716 where: short stacking energy: -129.125 Base-Backbone interact. energy: 0.174 local terms energy: -126.258754 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -36.948 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: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -592.739688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.739688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.053795 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.001 local terms energy: -171.807184 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -590.394798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.800055 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.006 local terms energy: -173.427215 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -579.411110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.411110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.839983 (E_RNA) where: Base-Base interactions energy: -422.638 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.000 local terms energy: -157.201853 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -552.112283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.112283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.885935 (E_RNA) where: Base-Base interactions energy: -411.526 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.013 local terms energy: -141.347095 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -562.567129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.567129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.917749 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.487 local terms energy: -149.596322 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -511.842723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.842723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.690286 (E_RNA) where: Base-Base interactions energy: -370.952 where: short stacking energy: -135.678 Base-Backbone interact. energy: -0.356 local terms energy: -141.502688 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -508.563971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.563971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.132413 (E_RNA) where: Base-Base interactions energy: -382.894 where: short stacking energy: -141.853 Base-Backbone interact. energy: 2.125 local terms energy: -128.363113 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -489.842043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.842043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.540381 (E_RNA) where: Base-Base interactions energy: -376.467 where: short stacking energy: -138.305 Base-Backbone interact. energy: 4.204 local terms energy: -118.277312 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -39.620 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: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -473.126715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.126715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.740710 (E_RNA) where: Base-Base interactions energy: -347.726 where: short stacking energy: -125.699 Base-Backbone interact. energy: 0.219 local terms energy: -128.612972 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -460.105841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.105841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.370270 (E_RNA) where: Base-Base interactions energy: -353.464 where: short stacking energy: -120.479 Base-Backbone interact. energy: 7.201 local terms energy: -114.106424 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -592.368007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.368007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.556675 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -166.844 Base-Backbone interact. energy: -0.007 local terms energy: -162.770384 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -594.024059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.024059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.221829 (E_RNA) where: Base-Base interactions energy: -427.610 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.002 local terms energy: -166.610680 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -582.847915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.847915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.535531 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.000 local terms energy: -157.252846 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -557.439531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.439531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.622917 (E_RNA) where: Base-Base interactions energy: -410.162 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.002 local terms energy: -147.458552 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -568.141611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.141611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.310732 (E_RNA) where: Base-Base interactions energy: -410.088 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.002 local terms energy: -158.220548 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -506.283287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.283287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.165914 (E_RNA) where: Base-Base interactions energy: -373.563 where: short stacking energy: -129.069 Base-Backbone interact. energy: 2.719 local terms energy: -136.864774 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -488.960477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.960477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.804560 (E_RNA) where: Base-Base interactions energy: -356.544 where: short stacking energy: -137.702 Base-Backbone interact. energy: -0.042 local terms energy: -134.217894 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -40.948 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: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -511.324689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.324689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.544325 (E_RNA) where: Base-Base interactions energy: -376.124 where: short stacking energy: -134.896 Base-Backbone interact. energy: 3.672 local terms energy: -140.092688 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -40.039 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: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -470.420055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.420055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.376485 (E_RNA) where: Base-Base interactions energy: -345.463 where: short stacking energy: -120.453 Base-Backbone interact. energy: -0.385 local terms energy: -127.528922 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -480.961275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.961275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.913876 (E_RNA) where: Base-Base interactions energy: -361.648 where: short stacking energy: -132.523 Base-Backbone interact. energy: -0.012 local terms energy: -123.254164 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -591.561327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.561327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.773255 (E_RNA) where: Base-Base interactions energy: -429.646 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.008 local terms energy: -162.119696 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -587.611817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678500 (E_RNA) where: Base-Base interactions energy: -423.747 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.002 local terms energy: -163.929787 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -586.855096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.089591 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.280 local terms energy: -164.367102 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -575.179139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.179139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.646390 (E_RNA) where: Base-Base interactions energy: -418.059 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.001 local terms energy: -157.586728 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -542.931187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.931187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.109982 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.019 local terms energy: -134.843178 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -511.349689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.349689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.477517 (E_RNA) where: Base-Base interactions energy: -370.631 where: short stacking energy: -136.749 Base-Backbone interact. energy: 0.162 local terms energy: -142.007864 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -514.427792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.427792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.592064 (E_RNA) where: Base-Base interactions energy: -390.042 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.149 local terms energy: -125.726608 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -496.479642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.479642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.462475 (E_RNA) where: Base-Base interactions energy: -362.062 where: short stacking energy: -133.578 Base-Backbone interact. energy: 0.164 local terms energy: -137.563978 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -499.332565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.332565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.829829 (E_RNA) where: Base-Base interactions energy: -367.350 where: short stacking energy: -129.261 Base-Backbone interact. energy: 1.045 local terms energy: -133.524508 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -36.935 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -486.952370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.952370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.629019 (E_RNA) where: Base-Base interactions energy: -358.194 where: short stacking energy: -132.570 Base-Backbone interact. energy: 1.349 local terms energy: -134.783383 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -576.199718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.199718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.338056 (E_RNA) where: Base-Base interactions energy: -424.240 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.002 local terms energy: -152.096681 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -591.993761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.993761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.366339 (E_RNA) where: Base-Base interactions energy: -416.414 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.337 local terms energy: -175.615190 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -578.797583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.797583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.322623 (E_RNA) where: Base-Base interactions energy: -423.114 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.088 local terms energy: -156.121285 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -47.003 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: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -575.238769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.238769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572929 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.004 local terms energy: -155.412338 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -551.182832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.182832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.448093 (E_RNA) where: Base-Base interactions energy: -397.659 where: short stacking energy: -156.998 Base-Backbone interact. energy: -0.137 local terms energy: -155.370955 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -510.004688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.004688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.282343 (E_RNA) where: Base-Base interactions energy: -376.104 where: short stacking energy: -133.044 Base-Backbone interact. energy: -0.120 local terms energy: -138.534814 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -494.932039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.932039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.513497 (E_RNA) where: Base-Base interactions energy: -358.122 where: short stacking energy: -135.435 Base-Backbone interact. energy: -0.765 local terms energy: -141.625948 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -478.929874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.929874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.031854 (E_RNA) where: Base-Base interactions energy: -358.856 where: short stacking energy: -134.744 Base-Backbone interact. energy: -0.534 local terms energy: -122.641999 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -466.365025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.365025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.995131 (E_RNA) where: Base-Base interactions energy: -351.103 where: short stacking energy: -124.368 Base-Backbone interact. energy: 1.636 local terms energy: -121.528322 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 4.630 (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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -474.376217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.376217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791306 (E_RNA) where: Base-Base interactions energy: -354.880 where: short stacking energy: -132.759 Base-Backbone interact. energy: -0.619 local terms energy: -120.292812 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -587.257032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.257032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489888 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.001 local terms energy: -163.313993 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -589.534549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.534549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.761685 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.006 local terms energy: -162.389036 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -579.203059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.203059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.528563 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.001 local terms energy: -162.115551 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -572.104595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.104595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.647871 (E_RNA) where: Base-Base interactions energy: -420.292 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.002 local terms energy: -154.615860 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -550.864269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.864269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.098962 (E_RNA) where: Base-Base interactions energy: -405.886 where: short stacking energy: -150.006 Base-Backbone interact. energy: 0.095 local terms energy: -150.726117 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -512.402943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.402943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.137586 (E_RNA) where: Base-Base interactions energy: -379.053 where: short stacking energy: -141.063 Base-Backbone interact. energy: 3.548 local terms energy: -137.632766 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -501.629646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.629646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.076832 (E_RNA) where: Base-Base interactions energy: -368.640 where: short stacking energy: -132.532 Base-Backbone interact. energy: 1.993 local terms energy: -135.429866 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -493.006027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.006027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.923850 (E_RNA) where: Base-Base interactions energy: -367.121 where: short stacking energy: -133.984 Base-Backbone interact. energy: -0.525 local terms energy: -126.277496 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -487.944639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.944639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.540149 (E_RNA) where: Base-Base interactions energy: -364.182 where: short stacking energy: -133.216 Base-Backbone interact. energy: 2.421 local terms energy: -127.080115 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -472.921015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.921015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.833760 (E_RNA) where: Base-Base interactions energy: -348.971 where: short stacking energy: -115.566 Base-Backbone interact. energy: -0.813 local terms energy: -124.049881 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -36.305 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -598.661168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.661168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.805033 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.001 local terms energy: -167.000275 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -590.344355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.344355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.466408 (E_RNA) where: Base-Base interactions energy: -429.306 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.173 local terms energy: -160.987989 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -575.034625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071305 (E_RNA) where: Base-Base interactions energy: -416.202 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.290 local terms energy: -158.578955 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.749 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: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -574.867729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.867729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092930 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.156 local terms energy: -156.339257 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -554.036818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.036818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.255128 (E_RNA) where: Base-Base interactions energy: -410.853 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.001 local terms energy: -144.535250 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -512.380188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.380188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.168498 (E_RNA) where: Base-Base interactions energy: -390.142 where: short stacking energy: -140.297 Base-Backbone interact. energy: 2.455 local terms energy: -126.481125 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -35.040 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: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -500.832032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.832032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.500574 (E_RNA) where: Base-Base interactions energy: -368.258 where: short stacking energy: -138.236 Base-Backbone interact. energy: 1.193 local terms energy: -136.435672 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -500.994535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.994535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.407585 (E_RNA) where: Base-Base interactions energy: -379.081 where: short stacking energy: -142.865 Base-Backbone interact. energy: 0.333 local terms energy: -122.659551 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -485.570781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.570781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.112751 (E_RNA) where: Base-Base interactions energy: -366.272 where: short stacking energy: -128.129 Base-Backbone interact. energy: -0.530 local terms energy: -119.310357 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -473.410486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.410486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.064965 (E_RNA) where: Base-Base interactions energy: -346.729 where: short stacking energy: -128.683 Base-Backbone interact. energy: -0.831 local terms energy: -127.504691 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -40.104 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -599.490676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.490676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.550817 (E_RNA) where: Base-Base interactions energy: -438.911 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.001 local terms energy: -160.639641 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -576.225225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.536260 (E_RNA) where: Base-Base interactions energy: -423.605 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.043 local terms energy: -152.887842 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -579.374010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.374010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.665474 (E_RNA) where: Base-Base interactions energy: -424.415 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.000 local terms energy: -155.250488 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -569.658673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.658673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951142 (E_RNA) where: Base-Base interactions energy: -421.817 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.003 local terms energy: -148.130939 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.269 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -558.555675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.555675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.684547 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.122 local terms energy: -147.276760 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -506.955003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.955003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.693613 (E_RNA) where: Base-Base interactions energy: -373.819 where: short stacking energy: -133.118 Base-Backbone interact. energy: 1.618 local terms energy: -135.493212 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -487.524056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.524056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.396228 (E_RNA) where: Base-Base interactions energy: -358.532 where: short stacking energy: -136.950 Base-Backbone interact. energy: 0.284 local terms energy: -131.149017 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -511.464123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.464123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.980759 (E_RNA) where: Base-Base interactions energy: -377.819 where: short stacking energy: -147.550 Base-Backbone interact. energy: 5.247 local terms energy: -139.408455 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -491.019947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.019947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.284796 (E_RNA) where: Base-Base interactions energy: -373.701 where: short stacking energy: -136.746 Base-Backbone interact. energy: -0.901 local terms energy: -125.602687 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -468.188788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.188788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.662531 (E_RNA) where: Base-Base interactions energy: -338.286 where: short stacking energy: -124.231 Base-Backbone interact. energy: -1.223 local terms energy: -130.152970 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -39.785 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -593.712814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.712814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.118837 (E_RNA) where: Base-Base interactions energy: -426.438 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.001 local terms energy: -167.680172 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -589.122000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.122000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149660 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.001 local terms energy: -165.595115 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -580.840821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.840821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.076412 (E_RNA) where: Base-Base interactions energy: -425.376 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.002 local terms energy: -155.697703 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -574.795181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.795181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433519 (E_RNA) where: Base-Base interactions energy: -421.777 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.014 local terms energy: -153.642709 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.219 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: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -556.826151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.826151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.130824 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.169 local terms energy: -152.291191 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -493.526247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.526247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.719947 (E_RNA) where: Base-Base interactions energy: -373.777 where: short stacking energy: -128.050 Base-Backbone interact. energy: -0.345 local terms energy: -122.597343 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 3.194 (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: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -519.983688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.983688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.929636 (E_RNA) where: Base-Base interactions energy: -386.572 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.794 local terms energy: -133.563616 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -490.524370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.524370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.255927 (E_RNA) where: Base-Base interactions energy: -364.460 where: short stacking energy: -118.467 Base-Backbone interact. energy: 0.609 local terms energy: -127.405368 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -483.585310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.585310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.618196 (E_RNA) where: Base-Base interactions energy: -347.617 where: short stacking energy: -127.925 Base-Backbone interact. energy: -0.508 local terms energy: -138.492865 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -490.778370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.778370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.085943 (E_RNA) where: Base-Base interactions energy: -369.855 where: short stacking energy: -132.478 Base-Backbone interact. energy: -0.322 local terms energy: -122.503317 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -598.225721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.225721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.560050 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.000 local terms energy: -168.428021 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -593.772640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.772640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.962215 (E_RNA) where: Base-Base interactions energy: -420.088 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.575 local terms energy: -173.299718 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -583.268709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.268709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.471397 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.291 local terms energy: -158.588157 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -580.087646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.087646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.289534 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.003 local terms energy: -151.324288 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -562.635887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.635887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.106173 (E_RNA) where: Base-Base interactions energy: -407.820 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.001 local terms energy: -155.480240 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -522.834885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.834885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.500287 (E_RNA) where: Base-Base interactions energy: -385.266 where: short stacking energy: -136.435 Base-Backbone interact. energy: 0.453 local terms energy: -138.686937 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -40.765 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: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -486.423143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.423143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.475692 (E_RNA) where: Base-Base interactions energy: -357.175 where: short stacking energy: -127.646 Base-Backbone interact. energy: 0.894 local terms energy: -133.194052 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -37.990 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: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -484.551248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.551248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.194467 (E_RNA) where: Base-Base interactions energy: -352.149 where: short stacking energy: -132.523 Base-Backbone interact. energy: 0.517 local terms energy: -133.645693 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -487.082245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.082245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.753169 (E_RNA) where: Base-Base interactions energy: -361.636 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.865 local terms energy: -126.252399 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -38.452 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -476.569032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.569032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.722091 (E_RNA) where: Base-Base interactions energy: -366.014 where: short stacking energy: -138.977 Base-Backbone interact. energy: -1.017 local terms energy: -110.691491 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -592.665595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.665595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782117 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.002 local terms energy: -164.969982 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -587.046052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.423360 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.000 local terms energy: -164.382861 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -581.811340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.811340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.246846 (E_RNA) where: Base-Base interactions energy: -413.413 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.242 local terms energy: -168.777286 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -573.505099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.505099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.903234 (E_RNA) where: Base-Base interactions energy: -423.716 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.576 local terms energy: -149.610929 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -531.344329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.344329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.698165 (E_RNA) where: Base-Base interactions energy: -385.560 where: short stacking energy: -132.617 Base-Backbone interact. energy: -0.397 local terms energy: -145.740887 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -563.270182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.270182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.728789 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.003 local terms energy: -146.930886 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -504.838184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.838184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.986360 (E_RNA) where: Base-Base interactions energy: -382.424 where: short stacking energy: -137.128 Base-Backbone interact. energy: 1.268 local terms energy: -125.271940 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -493.986016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.986016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.102293 (E_RNA) where: Base-Base interactions energy: -360.973 where: short stacking energy: -128.608 Base-Backbone interact. energy: -0.246 local terms energy: -133.883290 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -486.805061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.805061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.067319 (E_RNA) where: Base-Base interactions energy: -370.305 where: short stacking energy: -126.093 Base-Backbone interact. energy: 0.922 local terms energy: -117.683889 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -454.394318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.394318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.364560 (E_RNA) where: Base-Base interactions energy: -333.133 where: short stacking energy: -122.259 Base-Backbone interact. energy: 1.330 local terms energy: -124.562245 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -34.847 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: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -588.993070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.199984 (E_RNA) where: Base-Base interactions energy: -424.049 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.001 local terms energy: -165.150373 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -583.534577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.534577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.067966 (E_RNA) where: Base-Base interactions energy: -423.217 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.016 local terms energy: -162.241073 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -576.418769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.418769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.177099 (E_RNA) where: Base-Base interactions energy: -414.796 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.082 local terms energy: -162.298819 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.879 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: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -567.932023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.932023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.069163 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.000 local terms energy: -143.435182 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -531.040181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.040181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.307933 (E_RNA) where: Base-Base interactions energy: -391.733 where: short stacking energy: -143.547 Base-Backbone interact. energy: 2.630 local terms energy: -142.205112 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -513.522328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.522328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.814173 (E_RNA) where: Base-Base interactions energy: -372.523 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.216 local terms energy: -142.075189 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -561.034965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.034965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.224050 (E_RNA) where: Base-Base interactions energy: -415.851 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.051 local terms energy: -145.448024 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -492.586744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.586744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.296364 (E_RNA) where: Base-Base interactions energy: -363.293 where: short stacking energy: -127.547 Base-Backbone interact. energy: -0.806 local terms energy: -129.269053 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -476.698592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.698592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.693922 (E_RNA) where: Base-Base interactions energy: -359.574 where: short stacking energy: -125.811 Base-Backbone interact. energy: -0.724 local terms energy: -122.395403 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 5.995 (S_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: 215 Temperature: 1.350000 Total energy: -465.272606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.272606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.219926 (E_RNA) where: Base-Base interactions energy: -345.099 where: short stacking energy: -128.558 Base-Backbone interact. energy: 0.278 local terms energy: -125.399615 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -582.075103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.075103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.145084 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.003 local terms energy: -152.908448 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -592.353132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.742018 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.004 local terms energy: -164.322699 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -584.007546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.267952 (E_RNA) where: Base-Base interactions energy: -424.441 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.001 local terms energy: -159.825749 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -571.096353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.096353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563535 (E_RNA) where: Base-Base interactions energy: -411.829 where: short stacking energy: -160.316 Base-Backbone interact. energy: 1.351 local terms energy: -161.085206 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -522.786497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.786497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.590162 (E_RNA) where: Base-Base interactions energy: -384.126 where: short stacking energy: -141.774 Base-Backbone interact. energy: 0.321 local terms energy: -141.785265 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 2.804 (S_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: 216 Temperature: 1.150000 Total energy: -521.767978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.767978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.648989 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -141.668 Base-Backbone interact. energy: 0.087 local terms energy: -137.000899 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -555.716938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.716938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.038899 (E_RNA) where: Base-Base interactions energy: -412.862 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.002 local terms energy: -143.175369 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -496.650946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.650946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.206671 (E_RNA) where: Base-Base interactions energy: -376.516 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.391 local terms energy: -120.588897 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -478.226196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.226196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.598035 (E_RNA) where: Base-Base interactions energy: -352.345 where: short stacking energy: -134.219 Base-Backbone interact. energy: -1.127 local terms energy: -129.126575 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -38.708 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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -463.860930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.860930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.447697 (E_RNA) where: Base-Base interactions energy: -339.588 where: short stacking energy: -113.952 Base-Backbone interact. energy: 0.158 local terms energy: -127.017915 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -37.461 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -589.020191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.020191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.606045 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.282 local terms energy: -168.436352 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -592.709697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.709697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.960855 (E_RNA) where: Base-Base interactions energy: -426.994 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.042 local terms energy: -165.925421 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -580.759590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.952737 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.002 local terms energy: -154.943372 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -577.041648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.041648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.246621 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.164 local terms energy: -160.301083 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -517.368851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.368851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.766677 (E_RNA) where: Base-Base interactions energy: -378.764 where: short stacking energy: -140.480 Base-Backbone interact. energy: 0.131 local terms energy: -140.134481 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -39.084 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: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -562.422894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.884540 (E_RNA) where: Base-Base interactions energy: -410.294 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.046 local terms energy: -152.823638 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -512.575431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.575431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.008514 (E_RNA) where: Base-Base interactions energy: -378.762 where: short stacking energy: -134.627 Base-Backbone interact. energy: 1.015 local terms energy: -135.261251 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -42.076 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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -486.396771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.396771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.603457 (E_RNA) where: Base-Base interactions energy: -363.931 where: short stacking energy: -133.251 Base-Backbone interact. energy: -0.671 local terms energy: -128.001227 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 6.207 (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: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -481.046289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.046289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.530909 (E_RNA) where: Base-Base interactions energy: -355.290 where: short stacking energy: -129.289 Base-Backbone interact. energy: 2.215 local terms energy: -130.455723 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -41.773 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: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -457.445279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.445279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.240532 (E_RNA) where: Base-Base interactions energy: -327.022 where: short stacking energy: -117.487 Base-Backbone interact. energy: -0.521 local terms energy: -132.697975 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -582.308542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.308542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.522890 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.003 local terms energy: -156.257951 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -595.611181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.081039 (E_RNA) where: Base-Base interactions energy: -424.239 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.004 local terms energy: -171.838812 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -584.687670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.687670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.026340 (E_RNA) where: Base-Base interactions energy: -426.435 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.003 local terms energy: -158.588321 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -562.514654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.514654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.484214 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.004 local terms energy: -153.217169 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -48.247 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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -566.190381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.190381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515235 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.256 local terms energy: -146.798522 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -514.422701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.422701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.453689 (E_RNA) where: Base-Base interactions energy: -382.582 where: short stacking energy: -143.767 Base-Backbone interact. energy: -0.116 local terms energy: -132.755821 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -541.363742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.363742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.554887 (E_RNA) where: Base-Base interactions energy: -399.049 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.047 local terms energy: -142.458769 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -506.330034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.330034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.747620 (E_RNA) where: Base-Base interactions energy: -375.510 where: short stacking energy: -129.581 Base-Backbone interact. energy: 3.106 local terms energy: -134.344165 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -462.136429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.136429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.658138 (E_RNA) where: Base-Base interactions energy: -331.515 where: short stacking energy: -120.429 Base-Backbone interact. energy: -1.007 local terms energy: -130.135824 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -452.118772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.118772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.686030 (E_RNA) where: Base-Base interactions energy: -351.071 where: short stacking energy: -125.424 Base-Backbone interact. energy: 0.994 local terms energy: -102.609301 where: bonds (distance) C4'-P energy: -10.179 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -582.613553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.613553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.736951 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.024 local terms energy: -160.382954 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -597.861891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.861891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.079401 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.002 local terms energy: -170.349785 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -581.554178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.554178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.668109 (E_RNA) where: Base-Base interactions energy: -419.587 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.002 local terms energy: -162.078868 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -566.113193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.113193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.352276 (E_RNA) where: Base-Base interactions energy: -414.001 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.602 local terms energy: -153.787870 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -580.103929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.103929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413506 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.002 local terms energy: -163.954936 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -550.992365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.992365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.327065 (E_RNA) where: Base-Base interactions energy: -398.723 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.001 local terms energy: -152.603028 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -504.852758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.852758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.686828 (E_RNA) where: Base-Base interactions energy: -382.184 where: short stacking energy: -138.583 Base-Backbone interact. energy: 0.532 local terms energy: -124.035405 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -503.531172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.531172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.619788 (E_RNA) where: Base-Base interactions energy: -370.598 where: short stacking energy: -134.819 Base-Backbone interact. energy: 4.652 local terms energy: -139.402270 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -469.526925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.526925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.848089 (E_RNA) where: Base-Base interactions energy: -357.033 where: short stacking energy: -124.424 Base-Backbone interact. energy: -0.868 local terms energy: -115.947678 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -39.587 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: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -436.450778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.450778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.978433 (E_RNA) where: Base-Base interactions energy: -323.766 where: short stacking energy: -122.094 Base-Backbone interact. energy: 2.197 local terms energy: -117.408920 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -33.440 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: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -589.974217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.974217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.286666 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.122 local terms energy: -167.878954 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -575.637193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.637193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.758499 (E_RNA) where: Base-Base interactions energy: -420.846 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.011 local terms energy: -154.900841 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -577.502061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.502061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.802499 (E_RNA) where: Base-Base interactions energy: -424.117 where: short stacking energy: -160.479 Base-Backbone interact. energy: 0.914 local terms energy: -154.600278 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -572.017716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.149725 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.001 local terms energy: -154.688442 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -560.545486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.248460 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.039 local terms energy: -159.964367 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.059 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: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -552.559754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.559754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.990276 (E_RNA) where: Base-Base interactions energy: -400.629 where: short stacking energy: -150.945 Base-Backbone interact. energy: -0.001 local terms energy: -154.133752 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -511.620987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.620987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.267960 (E_RNA) where: Base-Base interactions energy: -376.362 where: short stacking energy: -133.268 Base-Backbone interact. energy: 0.615 local terms energy: -137.673812 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -481.016687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.016687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.381266 (E_RNA) where: Base-Base interactions energy: -345.948 where: short stacking energy: -129.349 Base-Backbone interact. energy: -1.118 local terms energy: -139.315318 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -475.028828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.028828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.646088 (E_RNA) where: Base-Base interactions energy: -361.185 where: short stacking energy: -128.382 Base-Backbone interact. energy: 0.518 local terms energy: -116.979026 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -444.462029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.462029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.794352 (E_RNA) where: Base-Base interactions energy: -334.250 where: short stacking energy: -123.072 Base-Backbone interact. energy: 1.464 local terms energy: -115.008012 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -588.018572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.018572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.170947 (E_RNA) where: Base-Base interactions energy: -427.672 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.001 local terms energy: -160.498413 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -574.049207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.049207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.427367 (E_RNA) where: Base-Base interactions energy: -426.209 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.003 local terms energy: -149.922937 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -581.874691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.874691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143585 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.239 local terms energy: -154.866736 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -574.579153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.579153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.974961 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.284 local terms energy: -163.627163 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -570.350960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.350960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.915827 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.001 local terms energy: -155.768356 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -562.043024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.043024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765758 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -152.709 Base-Backbone interact. energy: -0.001 local terms energy: -153.878706 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -50.241 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: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -485.974700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.974700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.620581 (E_RNA) where: Base-Base interactions energy: -365.689 where: short stacking energy: -126.504 Base-Backbone interact. energy: 1.088 local terms energy: -122.019624 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -505.134878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.134878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.919208 (E_RNA) where: Base-Base interactions energy: -380.071 where: short stacking energy: -139.395 Base-Backbone interact. energy: -0.183 local terms energy: -130.339169 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -477.041783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.041783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.029011 (E_RNA) where: Base-Base interactions energy: -357.603 where: short stacking energy: -124.922 Base-Backbone interact. energy: -0.865 local terms energy: -119.561508 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -497.393071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.393071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.061956 (E_RNA) where: Base-Base interactions energy: -365.175 where: short stacking energy: -133.488 Base-Backbone interact. energy: 3.185 local terms energy: -142.548920 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -590.160903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.160903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.365754 (E_RNA) where: Base-Base interactions energy: -418.545 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.289 local terms energy: -171.531897 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -573.907614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.486819 (E_RNA) where: Base-Base interactions energy: -412.623 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.007 local terms energy: -164.181929 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -587.525884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.525884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.752352 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.002 local terms energy: -160.973379 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -569.562169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.562169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.147661 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.002 local terms energy: -155.221139 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -47.799 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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -568.238676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.238676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.833124 (E_RNA) where: Base-Base interactions energy: -414.544 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.005 local terms energy: -154.284321 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -49.615 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: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -565.033147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.033147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.350553 (E_RNA) where: Base-Base interactions energy: -411.388 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.025 local terms energy: -153.937331 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -506.115533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.115533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.520151 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -139.198 Base-Backbone interact. energy: 1.681 local terms energy: -129.614459 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -479.225085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.225085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.095745 (E_RNA) where: Base-Base interactions energy: -359.782 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.386 local terms energy: -119.927970 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -489.484800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.484800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.815104 (E_RNA) where: Base-Base interactions energy: -358.230 where: short stacking energy: -125.617 Base-Backbone interact. energy: -1.198 local terms energy: -132.899803 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -478.986997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.986997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.855402 (E_RNA) where: Base-Base interactions energy: -355.606 where: short stacking energy: -129.956 Base-Backbone interact. energy: -1.234 local terms energy: -126.015377 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 3.868 (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: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -591.887876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.887876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.090867 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.002 local terms energy: -161.209305 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -582.626220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.626220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.836484 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -161.237 Base-Backbone interact. energy: 0.242 local terms energy: -162.384948 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -581.388690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541509 (E_RNA) where: Base-Base interactions energy: -418.257 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.001 local terms energy: -163.283091 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -577.218281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.218281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.420801 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -156.948 Base-Backbone interact. energy: -1.061 local terms energy: -156.684950 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -566.385402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.385402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.730354 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.001 local terms energy: -147.788553 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -553.074189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.074189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.594147 (E_RNA) where: Base-Base interactions energy: -400.792 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.013 local terms energy: -152.788918 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -508.695408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.695408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.453488 (E_RNA) where: Base-Base interactions energy: -371.682 where: short stacking energy: -135.666 Base-Backbone interact. energy: 2.092 local terms energy: -139.863688 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -487.840456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.840456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.409214 (E_RNA) where: Base-Base interactions energy: -373.466 where: short stacking energy: -132.261 Base-Backbone interact. energy: 1.642 local terms energy: -117.585072 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -40.342 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -479.325941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.325941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.470843 (E_RNA) where: Base-Base interactions energy: -351.777 where: short stacking energy: -121.310 Base-Backbone interact. energy: 1.446 local terms energy: -131.189882 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -467.864405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.864405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.429892 (E_RNA) where: Base-Base interactions energy: -346.186 where: short stacking energy: -124.364 Base-Backbone interact. energy: -0.267 local terms energy: -123.977293 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -595.272967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.272967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.424576 (E_RNA) where: Base-Base interactions energy: -433.051 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.042 local terms energy: -162.331899 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -573.069154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.069154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.282865 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.160 local terms energy: -156.977248 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -584.124149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.124149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.315328 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.001 local terms energy: -163.878692 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -571.980553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.980553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.361045 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.001 local terms energy: -151.689979 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -558.542940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.542940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.252887 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.004 local terms energy: -150.609640 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -46.274 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: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -555.652464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.652464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.926791 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.002 local terms energy: -151.863152 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -508.413259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.413259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.604454 (E_RNA) where: Base-Base interactions energy: -377.328 where: short stacking energy: -135.751 Base-Backbone interact. energy: -0.543 local terms energy: -130.931922 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -489.384616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.384616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.193274 (E_RNA) where: Base-Base interactions energy: -368.650 where: short stacking energy: -138.281 Base-Backbone interact. energy: -0.064 local terms energy: -122.478741 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -34.673 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -475.857961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.857961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.714707 (E_RNA) where: Base-Base interactions energy: -347.342 where: short stacking energy: -118.015 Base-Backbone interact. energy: 0.334 local terms energy: -129.706034 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -35.416 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: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -455.848128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.848128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.411056 (E_RNA) where: Base-Base interactions energy: -322.491 where: short stacking energy: -120.864 Base-Backbone interact. energy: 0.399 local terms energy: -137.319208 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -38.009 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: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -587.288227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614523 (E_RNA) where: Base-Base interactions energy: -420.604 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.002 local terms energy: -167.008500 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -585.650393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.650393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.835301 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.000 local terms energy: -166.074694 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -563.684432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.684432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.810993 (E_RNA) where: Base-Base interactions energy: -413.095 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.002 local terms energy: -150.713426 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -567.801481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.036286 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.002 local terms energy: -153.325824 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -570.774677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.774677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.302814 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.261 local terms energy: -149.156536 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -565.277557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.277557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.194676 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.001 local terms energy: -139.667105 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -49.172 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -505.063376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.063376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.754111 (E_RNA) where: Base-Base interactions energy: -366.202 where: short stacking energy: -132.021 Base-Backbone interact. energy: -0.240 local terms energy: -142.312305 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -461.980427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.980427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.713403 (E_RNA) where: Base-Base interactions energy: -348.475 where: short stacking energy: -132.474 Base-Backbone interact. energy: -0.253 local terms energy: -117.985359 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -480.920060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.920060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.205461 (E_RNA) where: Base-Base interactions energy: -364.126 where: short stacking energy: -127.064 Base-Backbone interact. energy: -0.150 local terms energy: -122.929616 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -446.515711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.515711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.710724 (E_RNA) where: Base-Base interactions energy: -331.825 where: short stacking energy: -128.033 Base-Backbone interact. energy: -0.584 local terms energy: -120.421850 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -588.944264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.944264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.466543 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.001 local terms energy: -158.370232 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -581.902768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.902768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103136 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.002 local terms energy: -158.039233 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -562.811794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.811794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.050230 (E_RNA) where: Base-Base interactions energy: -415.393 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.068 local terms energy: -147.589086 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -566.137540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.137540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.568575 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -161.756 Base-Backbone interact. energy: 1.206 local terms energy: -152.783794 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -569.438599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.438599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.673364 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.008 local terms energy: -155.792275 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -560.528027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.528027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.873313 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.001 local terms energy: -144.841243 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -509.548789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.548789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.365845 (E_RNA) where: Base-Base interactions energy: -382.371 where: short stacking energy: -140.278 Base-Backbone interact. energy: -0.684 local terms energy: -127.310873 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -456.926103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.926103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.074496 (E_RNA) where: Base-Base interactions energy: -340.823 where: short stacking energy: -131.483 Base-Backbone interact. energy: -1.061 local terms energy: -119.190447 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -488.130866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.130866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.394082 (E_RNA) where: Base-Base interactions energy: -370.149 where: short stacking energy: -139.335 Base-Backbone interact. energy: 0.532 local terms energy: -120.135064 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -436.485328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.485328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.573859 (E_RNA) where: Base-Base interactions energy: -325.287 where: short stacking energy: -123.668 Base-Backbone interact. energy: -0.068 local terms energy: -117.218869 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -598.351243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.351243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.611546 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.012 local terms energy: -167.077729 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -575.857563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.857563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.437884 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.126 local terms energy: -162.370921 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -48.354 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: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -571.135932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.135932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.655011 (E_RNA) where: Base-Base interactions energy: -413.266 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.084 local terms energy: -158.304932 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -566.383553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.383553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.682136 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.412 local terms energy: -153.936009 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -555.826080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.052581 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.001 local terms energy: -146.448729 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -563.423014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.423014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.565644 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.002 local terms energy: -147.843419 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -492.515552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.515552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.926669 (E_RNA) where: Base-Base interactions energy: -362.268 where: short stacking energy: -139.079 Base-Backbone interact. energy: 0.176 local terms energy: -132.835075 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -40.101 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: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -505.028330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.028330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.545383 (E_RNA) where: Base-Base interactions energy: -379.405 where: short stacking energy: -131.934 Base-Backbone interact. energy: 0.154 local terms energy: -126.764145 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -459.915614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.915614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.162165 (E_RNA) where: Base-Base interactions energy: -346.489 where: short stacking energy: -130.042 Base-Backbone interact. energy: 0.435 local terms energy: -117.107569 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -441.789593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.789593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.271655 (E_RNA) where: Base-Base interactions energy: -319.834 where: short stacking energy: -110.349 Base-Backbone interact. energy: 2.242 local terms energy: -128.679272 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -587.676687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.853609 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.002 local terms energy: -160.547386 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -571.107250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.107250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.899808 (E_RNA) where: Base-Base interactions energy: -412.073 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.004 local terms energy: -159.823144 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -46.365 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: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -574.736822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.736822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317551 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -158.662 Base-Backbone interact. energy: 0.252 local terms energy: -157.453458 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.648 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: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -567.533001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.533001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.570113 (E_RNA) where: Base-Base interactions energy: -416.030 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.002 local terms energy: -151.538648 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -47.453 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: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -565.337694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.337694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.777336 (E_RNA) where: Base-Base interactions energy: -411.680 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.240 local terms energy: -153.858005 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -566.056718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.297292 (E_RNA) where: Base-Base interactions energy: -417.360 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.221 local terms energy: -148.716368 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -519.990576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.990576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.619762 (E_RNA) where: Base-Base interactions energy: -378.588 where: short stacking energy: -139.959 Base-Backbone interact. energy: 1.229 local terms energy: -143.430239 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -490.838913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.838913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.833357 (E_RNA) where: Base-Base interactions energy: -367.529 where: short stacking energy: -130.042 Base-Backbone interact. energy: -0.173 local terms energy: -129.131711 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 5.994 (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: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -434.652958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.652958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.408789 (E_RNA) where: Base-Base interactions energy: -319.499 where: short stacking energy: -114.572 Base-Backbone interact. energy: -0.214 local terms energy: -116.695759 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -35.648 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -458.430479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.430479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.583820 (E_RNA) where: Base-Base interactions energy: -353.310 where: short stacking energy: -128.738 Base-Backbone interact. energy: 0.254 local terms energy: -108.527330 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -595.287424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.287424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.516897 (E_RNA) where: Base-Base interactions energy: -427.725 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.001 local terms energy: -167.790571 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -575.592937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017177 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.002 local terms energy: -152.704095 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -576.753385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.753385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.290733 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.005 local terms energy: -158.696931 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -570.232220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.232220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.734886 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.159 local terms energy: -153.435513 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -48.968 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: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -558.677400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.677400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.832971 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.168 local terms energy: -144.352657 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -555.288034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.288034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.664244 (E_RNA) where: Base-Base interactions energy: -408.016 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.058 local terms energy: -147.590600 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -505.285255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.285255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.144382 (E_RNA) where: Base-Base interactions energy: -369.777 where: short stacking energy: -134.586 Base-Backbone interact. energy: -1.261 local terms energy: -135.106599 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -508.343186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.343186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.607209 (E_RNA) where: Base-Base interactions energy: -379.735 where: short stacking energy: -138.691 Base-Backbone interact. energy: -0.565 local terms energy: -128.307714 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -461.884366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.884366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.168237 (E_RNA) where: Base-Base interactions energy: -329.493 where: short stacking energy: -115.048 Base-Backbone interact. energy: -0.715 local terms energy: -135.959915 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -450.334057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.334057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.727528 (E_RNA) where: Base-Base interactions energy: -324.844 where: short stacking energy: -119.381 Base-Backbone interact. energy: 2.902 local terms energy: -132.785454 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -599.221046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.221046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.268337 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.000 local terms energy: -164.633165 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -587.049009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.398809 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.041 local terms energy: -159.998813 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -575.755306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.387331 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.011 local terms energy: -156.312533 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -50.503 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: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -562.068475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.068475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.854925 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.001 local terms energy: -149.285238 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -571.957073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.231049 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.002 local terms energy: -157.904927 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -550.996364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.996364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.651213 (E_RNA) where: Base-Base interactions energy: -407.877 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.003 local terms energy: -143.771211 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -511.847176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.847176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.330880 (E_RNA) where: Base-Base interactions energy: -370.542 where: short stacking energy: -137.917 Base-Backbone interact. energy: 2.882 local terms energy: -147.670325 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -500.010167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.010167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.514597 (E_RNA) where: Base-Base interactions energy: -375.154 where: short stacking energy: -133.583 Base-Backbone interact. energy: -0.888 local terms energy: -125.472935 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -40.637 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: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -472.850826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.850826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.840386 (E_RNA) where: Base-Base interactions energy: -357.891 where: short stacking energy: -122.884 Base-Backbone interact. energy: 3.595 local terms energy: -119.544296 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -35.547 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: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -460.017829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.017829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.057749 (E_RNA) where: Base-Base interactions energy: -340.579 where: short stacking energy: -123.025 Base-Backbone interact. energy: 1.254 local terms energy: -121.732534 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -32.499 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: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -592.058150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.058150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.164650 (E_RNA) where: Base-Base interactions energy: -423.067 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.001 local terms energy: -169.097105 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -584.948491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.948491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.354717 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.574 local terms energy: -159.209640 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -579.792364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.792364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.866118 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.003 local terms energy: -160.763799 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -573.418533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.418533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513879 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.002 local terms energy: -153.732609 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -565.308315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.308315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623878 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.013 local terms energy: -154.193427 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -563.939006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.270435 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.002 local terms energy: -155.461355 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -507.578381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.578381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.262089 (E_RNA) where: Base-Base interactions energy: -368.337 where: short stacking energy: -133.056 Base-Backbone interact. energy: 0.789 local terms energy: -147.068174 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -499.003205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.003205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.247962 (E_RNA) where: Base-Base interactions energy: -370.298 where: short stacking energy: -136.306 Base-Backbone interact. energy: 0.073 local terms energy: -132.023126 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -458.908350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.908350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.295795 (E_RNA) where: Base-Base interactions energy: -333.103 where: short stacking energy: -124.957 Base-Backbone interact. energy: -0.096 local terms energy: -128.096256 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -36.934 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: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -451.673245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.673245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.663072 (E_RNA) where: Base-Base interactions energy: -349.638 where: short stacking energy: -125.962 Base-Backbone interact. energy: -0.105 local terms energy: -103.919944 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -590.860670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.860670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.261243 (E_RNA) where: Base-Base interactions energy: -425.932 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.001 local terms energy: -165.329141 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.662 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: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -590.977447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.273808 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.239 local terms energy: -160.797179 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -576.332041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.332041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043438 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.003 local terms energy: -148.424071 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -49.914 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -561.515358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.515358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.093168 (E_RNA) where: Base-Base interactions energy: -412.621 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.280 local terms energy: -149.191582 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -568.115162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.115162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.610285 (E_RNA) where: Base-Base interactions energy: -418.366 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.001 local terms energy: -152.995961 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -555.371545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.371545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.442531 (E_RNA) where: Base-Base interactions energy: -401.374 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.010 local terms energy: -154.058401 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -512.720490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.720490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.477581 (E_RNA) where: Base-Base interactions energy: -381.142 where: short stacking energy: -135.399 Base-Backbone interact. energy: 0.024 local terms energy: -132.360031 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -510.855420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.855420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.297189 (E_RNA) where: Base-Base interactions energy: -381.093 where: short stacking energy: -138.364 Base-Backbone interact. energy: 1.502 local terms energy: -131.706887 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -479.021092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.021092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.479346 (E_RNA) where: Base-Base interactions energy: -362.881 where: short stacking energy: -132.842 Base-Backbone interact. energy: 3.452 local terms energy: -122.050795 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -38.062 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: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -449.811028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.811028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.444193 (E_RNA) where: Base-Base interactions energy: -344.738 where: short stacking energy: -127.284 Base-Backbone interact. energy: 1.533 local terms energy: -109.239468 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -583.291576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.291576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.417117 (E_RNA) where: Base-Base interactions energy: -423.522 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.507 local terms energy: -159.388475 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -583.963775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.963775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.139004 (E_RNA) where: Base-Base interactions energy: -430.503 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.122 local terms energy: -153.513865 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -50.536 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: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -570.439898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.439898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.843851 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.001 local terms energy: -152.305387 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.998 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: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -569.061384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.061384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.249563 (E_RNA) where: Base-Base interactions energy: -419.420 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.008 local terms energy: -149.821435 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.036 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: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -562.643037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.643037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936946 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.294 local terms energy: -155.606738 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -562.465160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.465160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.635713 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.012 local terms energy: -148.383107 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -525.666555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.666555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.896248 (E_RNA) where: Base-Base interactions energy: -392.214 where: short stacking energy: -132.668 Base-Backbone interact. energy: 3.718 local terms energy: -138.399375 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -40.024 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: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -478.828865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.828865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.285608 (E_RNA) where: Base-Base interactions energy: -358.137 where: short stacking energy: -132.718 Base-Backbone interact. energy: 1.253 local terms energy: -126.402272 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -486.551162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.551162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.119623 (E_RNA) where: Base-Base interactions energy: -367.222 where: short stacking energy: -135.948 Base-Backbone interact. energy: -2.162 local terms energy: -120.735122 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -469.124852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.124852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.146627 (E_RNA) where: Base-Base interactions energy: -342.590 where: short stacking energy: -126.055 Base-Backbone interact. energy: -0.119 local terms energy: -128.437843 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -34.097 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: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -591.374196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.374196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.624119 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.004 local terms energy: -157.481329 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -588.524888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.524888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.802279 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.002 local terms energy: -160.553464 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -582.433716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.433716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.577058 (E_RNA) where: Base-Base interactions energy: -424.537 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.006 local terms energy: -158.034471 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -569.750042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.750042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.941688 (E_RNA) where: Base-Base interactions energy: -418.786 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.001 local terms energy: -151.154461 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -564.419575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.419575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.712228 (E_RNA) where: Base-Base interactions energy: -415.585 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.001 local terms energy: -149.126288 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -557.272860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.466220 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -154.833 Base-Backbone interact. energy: 2.842 local terms energy: -151.633828 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -498.437103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.437103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.372820 (E_RNA) where: Base-Base interactions energy: -370.115 where: short stacking energy: -141.124 Base-Backbone interact. energy: 2.689 local terms energy: -131.947392 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -38.172 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: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -497.831729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.831729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.459042 (E_RNA) where: Base-Base interactions energy: -375.342 where: short stacking energy: -133.213 Base-Backbone interact. energy: 1.425 local terms energy: -125.542579 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -36.573 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: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -477.693279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.693279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.073391 (E_RNA) where: Base-Base interactions energy: -364.012 where: short stacking energy: -136.234 Base-Backbone interact. energy: 7.130 local terms energy: -124.192344 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -468.993609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.993609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.917829 (E_RNA) where: Base-Base interactions energy: -356.102 where: short stacking energy: -124.666 Base-Backbone interact. energy: -0.862 local terms energy: -114.954161 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -35.266 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: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -593.860780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.860780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.103568 (E_RNA) where: Base-Base interactions energy: -430.256 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.041 local terms energy: -163.806664 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -585.978345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.978345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.095321 (E_RNA) where: Base-Base interactions energy: -420.672 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.130 local terms energy: -165.293791 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -573.955536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.955536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.528941 (E_RNA) where: Base-Base interactions energy: -418.191 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.001 local terms energy: -156.336879 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -48.687 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: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -573.965483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.965483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.146877 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.033 local terms energy: -158.801215 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -568.933232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.933232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.222310 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.412 local terms energy: -157.197578 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -561.222626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.222626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.523354 (E_RNA) where: Base-Base interactions energy: -409.458 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.002 local terms energy: -153.028220 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -496.235659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.235659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.943652 (E_RNA) where: Base-Base interactions energy: -355.738 where: short stacking energy: -130.585 Base-Backbone interact. energy: 0.172 local terms energy: -142.377003 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -499.454455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.454455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.187090 (E_RNA) where: Base-Base interactions energy: -367.528 where: short stacking energy: -139.498 Base-Backbone interact. energy: -1.086 local terms energy: -132.573370 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -41.047 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: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -492.216597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.216597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.966196 (E_RNA) where: Base-Base interactions energy: -364.963 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.810 local terms energy: -128.364664 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -478.387153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.387153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.144772 (E_RNA) where: Base-Base interactions energy: -363.774 where: short stacking energy: -122.922 Base-Backbone interact. energy: 0.053 local terms energy: -115.424271 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -35.810 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: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -596.465595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.465595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.852782 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.006 local terms energy: -168.736527 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -49.639 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: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -588.475172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.726297 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.000 local terms energy: -161.879334 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -586.477911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.477911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.700425 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.008 local terms energy: -161.908454 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -567.015175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.015175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.214524 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.002 local terms energy: -149.589967 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -562.723973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.723973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098177 (E_RNA) where: Base-Base interactions energy: -412.447 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.713 local terms energy: -151.571918 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -552.988014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.988014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.712123 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.009 local terms energy: -156.764890 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.738 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: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -491.755076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.755076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.073287 (E_RNA) where: Base-Base interactions energy: -365.202 where: short stacking energy: -128.526 Base-Backbone interact. energy: 0.262 local terms energy: -128.132628 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -37.549 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -484.034157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.034157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.608009 (E_RNA) where: Base-Base interactions energy: -351.714 where: short stacking energy: -123.913 Base-Backbone interact. energy: -1.143 local terms energy: -132.751045 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -39.150 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -490.515211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.515211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.735534 (E_RNA) where: Base-Base interactions energy: -369.471 where: short stacking energy: -135.859 Base-Backbone interact. energy: 3.054 local terms energy: -124.318550 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -449.290391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.290391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.275224 (E_RNA) where: Base-Base interactions energy: -330.077 where: short stacking energy: -115.427 Base-Backbone interact. energy: -1.300 local terms energy: -121.898366 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -34.631 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: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -599.845211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.845211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.006268 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.004 local terms energy: -166.650811 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -590.700018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.700018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.845267 (E_RNA) where: Base-Base interactions energy: -429.755 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.011 local terms energy: -161.079356 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -589.532449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.532449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.006997 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.001 local terms energy: -169.454910 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -571.539233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.539233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.186401 (E_RNA) where: Base-Base interactions energy: -414.053 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.040 local terms energy: -158.093302 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -567.135493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.135493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.451349 (E_RNA) where: Base-Base interactions energy: -420.159 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.002 local terms energy: -147.570975 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -549.483421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.483421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.060314 (E_RNA) where: Base-Base interactions energy: -405.960 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.002 local terms energy: -145.973432 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -485.650897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.650897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.096592 (E_RNA) where: Base-Base interactions energy: -345.294 where: short stacking energy: -126.603 Base-Backbone interact. energy: -0.401 local terms energy: -142.402006 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -486.872188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.872188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.177307 (E_RNA) where: Base-Base interactions energy: -368.587 where: short stacking energy: -136.567 Base-Backbone interact. energy: 0.745 local terms energy: -120.335211 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -488.043589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.043589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.740556 (E_RNA) where: Base-Base interactions energy: -361.819 where: short stacking energy: -132.014 Base-Backbone interact. energy: -0.236 local terms energy: -127.685985 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -40.711 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: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -460.734578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.734578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.699383 (E_RNA) where: Base-Base interactions energy: -339.165 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.080 local terms energy: -122.454584 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -589.469208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.469208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.594444 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.024 local terms energy: -163.141316 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -587.559933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.559933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024151 (E_RNA) where: Base-Base interactions energy: -423.272 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.001 local terms energy: -164.751180 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -591.360044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.360044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.432418 (E_RNA) where: Base-Base interactions energy: -429.358 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.216 local terms energy: -161.858474 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -578.207801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.207801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598271 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.015 local terms energy: -159.347184 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -567.485576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.485576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.683323 (E_RNA) where: Base-Base interactions energy: -413.962 where: short stacking energy: -155.632 Base-Backbone interact. energy: -0.001 local terms energy: -153.721015 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -536.689022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.689022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.182494 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.045 local terms energy: -132.825114 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -501.598937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.598937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.193773 (E_RNA) where: Base-Base interactions energy: -371.910 where: short stacking energy: -141.318 Base-Backbone interact. energy: 2.017 local terms energy: -132.300640 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -37.548 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: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -481.225532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.225532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.238747 (E_RNA) where: Base-Base interactions energy: -347.933 where: short stacking energy: -127.843 Base-Backbone interact. energy: 0.198 local terms energy: -136.503615 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -484.046493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.046493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.157294 (E_RNA) where: Base-Base interactions energy: -367.928 where: short stacking energy: -130.266 Base-Backbone interact. energy: 0.267 local terms energy: -117.495979 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -473.140589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.140589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.559984 (E_RNA) where: Base-Base interactions energy: -352.142 where: short stacking energy: -128.067 Base-Backbone interact. energy: 0.274 local terms energy: -123.526152 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -593.001455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.001455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.135629 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.002 local terms energy: -162.515551 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -593.259791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.259791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.392861 (E_RNA) where: Base-Base interactions energy: -428.876 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.239 local terms energy: -164.277838 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -585.790690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.790690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.267494 (E_RNA) where: Base-Base interactions energy: -427.072 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.001 local terms energy: -159.194963 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -579.825728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.825728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.398281 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.008 local terms energy: -158.814206 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -562.531874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.727263 (E_RNA) where: Base-Base interactions energy: -414.816 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.005 local terms energy: -147.905742 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -551.790607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.790607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.142950 (E_RNA) where: Base-Base interactions energy: -414.347 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.156 local terms energy: -138.653476 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -492.194058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.194058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.725929 (E_RNA) where: Base-Base interactions energy: -366.084 where: short stacking energy: -138.271 Base-Backbone interact. energy: -0.564 local terms energy: -127.077402 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -488.884472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.884472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.778195 (E_RNA) where: Base-Base interactions energy: -362.216 where: short stacking energy: -127.701 Base-Backbone interact. energy: -0.415 local terms energy: -128.147480 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -37.247 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: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -459.906935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.906935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.177573 (E_RNA) where: Base-Base interactions energy: -330.627 where: short stacking energy: -119.213 Base-Backbone interact. energy: 0.316 local terms energy: -134.866851 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 5.271 (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: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -470.833510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.833510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.862346 (E_RNA) where: Base-Base interactions energy: -350.625 where: short stacking energy: -129.983 Base-Backbone interact. energy: -0.829 local terms energy: -127.135963 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -600.139453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.139453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.480798 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -168.644 Base-Backbone interact. energy: -0.002 local terms energy: -164.429916 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -590.709684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.709684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.948120 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.001 local terms energy: -163.441130 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -580.761845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.844979 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.001 local terms energy: -164.575284 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -576.175687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.175687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.276911 (E_RNA) where: Base-Base interactions energy: -431.834 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.002 local terms energy: -144.440461 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -554.937305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.937305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.835508 (E_RNA) where: Base-Base interactions energy: -403.431 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.242 local terms energy: -152.677663 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -565.775563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.775563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.264266 (E_RNA) where: Base-Base interactions energy: -406.678 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.001 local terms energy: -159.585469 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -494.063798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.063798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.773396 (E_RNA) where: Base-Base interactions energy: -370.241 where: short stacking energy: -132.744 Base-Backbone interact. energy: 2.158 local terms energy: -127.689535 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -36.697 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: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -483.408439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.408439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.612765 (E_RNA) where: Base-Base interactions energy: -358.996 where: short stacking energy: -130.864 Base-Backbone interact. energy: -0.483 local terms energy: -125.133678 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -38.157 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: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -514.930412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.930412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.050154 (E_RNA) where: Base-Base interactions energy: -377.100 where: short stacking energy: -135.332 Base-Backbone interact. energy: 4.126 local terms energy: -143.076335 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -461.214813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.214813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.095137 (E_RNA) where: Base-Base interactions energy: -342.578 where: short stacking energy: -126.050 Base-Backbone interact. energy: 4.204 local terms energy: -125.721232 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -10.227 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -39.534 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: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -589.552206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.552206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716664 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.242 local terms energy: -165.929416 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -587.487149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.487149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.656304 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.003 local terms energy: -159.355878 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -582.253708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.253708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.272886 (E_RNA) where: Base-Base interactions energy: -426.564 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.002 local terms energy: -155.706473 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -563.433062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.433062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.159243 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.044 local terms energy: -152.429998 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -563.711326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.711326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.295086 (E_RNA) where: Base-Base interactions energy: -410.223 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.004 local terms energy: -154.067236 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -557.876939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.876939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.443755 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.005 local terms energy: -155.556289 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -47.339 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: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -501.390897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.390897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.849274 (E_RNA) where: Base-Base interactions energy: -366.395 where: short stacking energy: -136.754 Base-Backbone interact. energy: 0.404 local terms energy: -136.858761 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -39.838 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -489.571197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.571197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.107847 (E_RNA) where: Base-Base interactions energy: -355.993 where: short stacking energy: -131.919 Base-Backbone interact. energy: 1.369 local terms energy: -136.484481 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -38.689 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: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -475.485039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.485039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.169143 (E_RNA) where: Base-Base interactions energy: -351.609 where: short stacking energy: -125.155 Base-Backbone interact. energy: 0.523 local terms energy: -128.082655 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -459.517617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.517617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.439653 (E_RNA) where: Base-Base interactions energy: -345.982 where: short stacking energy: -121.355 Base-Backbone interact. energy: 4.440 local terms energy: -119.897206 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -596.115594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.115594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.198672 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.003 local terms energy: -172.229490 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -590.289021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.289021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.425861 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.002 local terms energy: -160.764001 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -572.014414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.014414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166715 (E_RNA) where: Base-Base interactions energy: -412.101 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.002 local terms energy: -160.063447 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -581.695546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.232566 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.005 local terms energy: -157.972849 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -49.479 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: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -567.121742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.121742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.709188 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.043 local terms energy: -150.348905 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -50.902 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: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -570.484435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.484435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.813030 (E_RNA) where: Base-Base interactions energy: -419.264 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.001 local terms energy: -151.547141 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -498.900231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.900231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.765979 (E_RNA) where: Base-Base interactions energy: -362.070 where: short stacking energy: -133.813 Base-Backbone interact. energy: 0.643 local terms energy: -138.338901 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -482.478076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.478076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.392860 (E_RNA) where: Base-Base interactions energy: -355.937 where: short stacking energy: -124.544 Base-Backbone interact. energy: 1.344 local terms energy: -128.799279 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -37.516 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: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -471.420111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.420111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.201927 (E_RNA) where: Base-Base interactions energy: -340.200 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.922 local terms energy: -132.256083 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -466.966028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.966028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.885106 (E_RNA) where: Base-Base interactions energy: -356.857 where: short stacking energy: -128.885 Base-Backbone interact. energy: 2.531 local terms energy: -114.558869 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -36.726 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: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -588.057357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.057357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.370986 (E_RNA) where: Base-Base interactions energy: -421.432 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.418 local terms energy: -166.520558 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -581.035344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.035344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.405915 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.003 local terms energy: -157.000579 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.218 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: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -587.083850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.083850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.092351 (E_RNA) where: Base-Base interactions energy: -419.435 where: short stacking energy: -156.031 Base-Backbone interact. energy: -0.280 local terms energy: -167.378105 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -579.701309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.701309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968212 (E_RNA) where: Base-Base interactions energy: -429.617 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.212 local terms energy: -150.139300 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -568.844575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.844575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.369493 (E_RNA) where: Base-Base interactions energy: -411.605 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.001 local terms energy: -157.763522 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -521.563315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.563315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.213738 (E_RNA) where: Base-Base interactions energy: -378.255 where: short stacking energy: -140.403 Base-Backbone interact. energy: 0.624 local terms energy: -145.170295 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -547.269683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.269683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.491768 (E_RNA) where: Base-Base interactions energy: -403.824 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.001 local terms energy: -143.666464 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -489.132609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.132609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.788821 (E_RNA) where: Base-Base interactions energy: -362.077 where: short stacking energy: -126.681 Base-Backbone interact. energy: 0.484 local terms energy: -128.196420 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -38.727 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: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -462.011488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.011488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.736703 (E_RNA) where: Base-Base interactions energy: -339.168 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.052 local terms energy: -126.516956 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -465.018755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.018755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.315103 (E_RNA) where: Base-Base interactions energy: -331.018 where: short stacking energy: -118.940 Base-Backbone interact. energy: 0.511 local terms energy: -136.807665 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -33.432 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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -589.828236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.828236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.117278 (E_RNA) where: Base-Base interactions energy: -424.273 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.043 local terms energy: -165.801960 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -580.667121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.667121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.872091 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.001 local terms energy: -159.254625 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -578.601287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.601287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.966304 (E_RNA) where: Base-Base interactions energy: -424.870 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.003 local terms energy: -154.093234 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -569.945320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.945320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.204651 (E_RNA) where: Base-Base interactions energy: -413.908 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.003 local terms energy: -156.293767 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -560.805314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.805314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.294919 (E_RNA) where: Base-Base interactions energy: -407.254 where: short stacking energy: -158.490 Base-Backbone interact. energy: 0.796 local terms energy: -154.837164 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -528.368446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.368446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.673055 (E_RNA) where: Base-Base interactions energy: -378.582 where: short stacking energy: -136.772 Base-Backbone interact. energy: -1.981 local terms energy: -149.110170 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -555.081320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.081320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.346307 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.001 local terms energy: -141.065933 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -488.914521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.914521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.116115 (E_RNA) where: Base-Base interactions energy: -357.005 where: short stacking energy: -128.731 Base-Backbone interact. energy: 2.601 local terms energy: -135.712442 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -41.591 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: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -457.335225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.335225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.171344 (E_RNA) where: Base-Base interactions energy: -344.574 where: short stacking energy: -120.566 Base-Backbone interact. energy: -0.017 local terms energy: -115.580228 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -457.835124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.835124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.481449 (E_RNA) where: Base-Base interactions energy: -337.654 where: short stacking energy: -117.285 Base-Backbone interact. energy: 1.406 local terms energy: -125.233408 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -595.297212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.297212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.301055 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.002 local terms energy: -163.710131 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -579.589566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.589566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964139 (E_RNA) where: Base-Base interactions energy: -420.150 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.243 local terms energy: -161.761718 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -580.971053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.971053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272967 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.000 local terms energy: -153.529696 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -572.881818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.881818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.125943 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.000 local terms energy: -160.686837 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.169 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: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -568.183988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.183988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.273495 (E_RNA) where: Base-Base interactions energy: -415.639 where: short stacking energy: -150.245 Base-Backbone interact. energy: -0.011 local terms energy: -152.623973 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -567.374619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.374619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.803796 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.002 local terms energy: -155.401022 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -505.751531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.751531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.681243 (E_RNA) where: Base-Base interactions energy: -364.494 where: short stacking energy: -140.300 Base-Backbone interact. energy: -0.042 local terms energy: -143.145415 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -39.038 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: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -490.663708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.663708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.784793 (E_RNA) where: Base-Base interactions energy: -361.538 where: short stacking energy: -128.279 Base-Backbone interact. energy: -1.122 local terms energy: -129.124422 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -37.658 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: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -452.373007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.373007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.298495 (E_RNA) where: Base-Base interactions energy: -333.660 where: short stacking energy: -125.588 Base-Backbone interact. energy: 1.544 local terms energy: -124.183046 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -435.717729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.717729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.318135 (E_RNA) where: Base-Base interactions energy: -324.206 where: short stacking energy: -120.833 Base-Backbone interact. energy: -0.212 local terms energy: -119.899718 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 8.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -590.052161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.052161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476155 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.002 local terms energy: -168.987873 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -583.166955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.166955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.324580 (E_RNA) where: Base-Base interactions energy: -428.287 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.001 local terms energy: -155.036401 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -578.134113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.134113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.417250 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.242 local terms energy: -161.222702 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -577.071898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.071898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.287167 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.005 local terms energy: -164.096918 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -567.894327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.894327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.325701 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.007 local terms energy: -148.275523 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -558.581468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.581468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677466 (E_RNA) where: Base-Base interactions energy: -409.407 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.001 local terms energy: -149.269162 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -499.121737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.121737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.934789 (E_RNA) where: Base-Base interactions energy: -371.717 where: short stacking energy: -137.202 Base-Backbone interact. energy: 1.127 local terms energy: -133.633248 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -499.024085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.024085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.866855 (E_RNA) where: Base-Base interactions energy: -366.692 where: short stacking energy: -131.252 Base-Backbone interact. energy: -0.200 local terms energy: -132.974971 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -483.201059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.201059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.535066 (E_RNA) where: Base-Base interactions energy: -354.009 where: short stacking energy: -133.963 Base-Backbone interact. energy: -0.644 local terms energy: -131.881806 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -36.990 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: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -462.554873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.554873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.123785 (E_RNA) where: Base-Base interactions energy: -350.001 where: short stacking energy: -126.629 Base-Backbone interact. energy: -0.893 local terms energy: -115.229430 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -590.761457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.761457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.982846 (E_RNA) where: Base-Base interactions energy: -424.266 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.002 local terms energy: -168.485514 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -583.852220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.852220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.013720 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -157.936 Base-Backbone interact. energy: 0.673 local terms energy: -167.177438 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -589.587501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.587501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903371 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.000 local terms energy: -168.024546 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -577.141804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.141804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.434484 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.000 local terms energy: -159.539332 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -567.783118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.783118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.998620 (E_RNA) where: Base-Base interactions energy: -411.396 where: short stacking energy: -151.553 Base-Backbone interact. energy: -0.042 local terms energy: -156.560400 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -552.572510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.572510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.061584 (E_RNA) where: Base-Base interactions energy: -401.369 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.015 local terms energy: -151.677059 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -512.685729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.685729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.165295 (E_RNA) where: Base-Base interactions energy: -381.723 where: short stacking energy: -133.096 Base-Backbone interact. energy: 2.818 local terms energy: -134.641234 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -504.613200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.613200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.980529 (E_RNA) where: Base-Base interactions energy: -370.019 where: short stacking energy: -135.490 Base-Backbone interact. energy: -1.850 local terms energy: -133.111320 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -487.108384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.108384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.394463 (E_RNA) where: Base-Base interactions energy: -371.862 where: short stacking energy: -131.997 Base-Backbone interact. energy: -0.972 local terms energy: -115.560990 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -35.328 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: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -472.203384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.203384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.429108 (E_RNA) where: Base-Base interactions energy: -356.932 where: short stacking energy: -126.257 Base-Backbone interact. energy: 0.091 local terms energy: -120.587885 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 5.226 (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: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -594.553441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.553441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.730796 (E_RNA) where: Base-Base interactions energy: -428.592 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.002 local terms energy: -166.136928 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -587.229051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.229051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609074 (E_RNA) where: Base-Base interactions energy: -430.639 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.004 local terms energy: -156.965443 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -48.877 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: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -584.591534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.591534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.053082 (E_RNA) where: Base-Base interactions energy: -423.100 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.001 local terms energy: -161.952027 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -566.847266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.847266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.142628 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -162.262 Base-Backbone interact. energy: 1.057 local terms energy: -149.481204 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -572.292912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.292912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.924680 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.001 local terms energy: -152.103141 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -51.187 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: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -557.433008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.433008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.840358 (E_RNA) where: Base-Base interactions energy: -412.018 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.002 local terms energy: -147.044072 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -517.990807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.990807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.385777 (E_RNA) where: Base-Base interactions energy: -387.456 where: short stacking energy: -139.942 Base-Backbone interact. energy: 3.070 local terms energy: -133.999303 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -490.540114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.540114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.304704 (E_RNA) where: Base-Base interactions energy: -357.629 where: short stacking energy: -129.554 Base-Backbone interact. energy: -0.642 local terms energy: -136.381955 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -482.192090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.192090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.581213 (E_RNA) where: Base-Base interactions energy: -354.787 where: short stacking energy: -124.037 Base-Backbone interact. energy: -0.077 local terms energy: -131.716945 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 4.389 (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: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -470.450881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.450881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.222103 (E_RNA) where: Base-Base interactions energy: -342.554 where: short stacking energy: -109.252 Base-Backbone interact. energy: 0.268 local terms energy: -128.935586 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -38.292 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: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -594.511631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.511631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060716 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.000 local terms energy: -167.116368 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -586.016416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.016416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.104291 (E_RNA) where: Base-Base interactions energy: -434.057 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.001 local terms energy: -152.046283 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -582.661167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.661167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.068953 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.001 local terms energy: -160.774102 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -572.172695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.172695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.756177 (E_RNA) where: Base-Base interactions energy: -411.462 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.001 local terms energy: -161.342698 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -568.620101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.620101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.186816 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.014 local terms energy: -159.970604 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.728 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: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -530.793092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.793092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.366162 (E_RNA) where: Base-Base interactions energy: -390.633 where: short stacking energy: -143.396 Base-Backbone interact. energy: 2.797 local terms energy: -143.529935 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -39.596 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: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -559.460756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.460756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.790872 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.000 local terms energy: -160.833884 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -50.957 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -481.322700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.322700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.860635 (E_RNA) where: Base-Base interactions energy: -353.820 where: short stacking energy: -131.862 Base-Backbone interact. energy: -0.121 local terms energy: -127.919323 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -471.199867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.199867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.985086 (E_RNA) where: Base-Base interactions energy: -356.754 where: short stacking energy: -122.382 Base-Backbone interact. energy: 1.770 local terms energy: -122.000366 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 5.785 (S_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: 249 Temperature: 1.350000 Total energy: -483.451251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.451251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.006378 (E_RNA) where: Base-Base interactions energy: -360.180 where: short stacking energy: -131.997 Base-Backbone interact. energy: 1.053 local terms energy: -125.879810 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -597.820958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.820958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.954829 (E_RNA) where: Base-Base interactions energy: -436.660 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.000 local terms energy: -161.294220 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -586.039739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.039739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.105569 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.042 local terms energy: -161.077145 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -583.488175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.488175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.958976 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.000 local terms energy: -159.834513 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -574.480640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.480640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.795116 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.006 local terms energy: -160.075842 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -554.520871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.520871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.885151 (E_RNA) where: Base-Base interactions energy: -406.437 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.003 local terms energy: -148.444294 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -45.376 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: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -518.666272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.666272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.320200 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -137.361 Base-Backbone interact. energy: -0.631 local terms energy: -128.469609 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -543.609642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.609642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.991677 (E_RNA) where: Base-Base interactions energy: -400.980 where: short stacking energy: -150.722 Base-Backbone interact. energy: -0.004 local terms energy: -143.008389 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -471.679415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.679415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.133856 (E_RNA) where: Base-Base interactions energy: -343.928 where: short stacking energy: -124.301 Base-Backbone interact. energy: 1.353 local terms energy: -132.559709 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 3.454 (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: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -488.245651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.245651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.538024 (E_RNA) where: Base-Base interactions energy: -351.328 where: short stacking energy: -135.199 Base-Backbone interact. energy: 1.301 local terms energy: -140.510996 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -38.681 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -467.202524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.202524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.676102 (E_RNA) where: Base-Base interactions energy: -337.587 where: short stacking energy: -126.270 Base-Backbone interact. energy: -0.967 local terms energy: -130.122145 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -36.530 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -607.064786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.064786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.255274 (E_RNA) where: Base-Base interactions energy: -443.000 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.045 local terms energy: -164.210846 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -593.043645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.043645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.199977 (E_RNA) where: Base-Base interactions energy: -416.569 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.003 local terms energy: -176.627698 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -578.506797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.506797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.703055 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.001 local terms energy: -156.181218 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -571.515323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.515323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.062895 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.000 local terms energy: -158.994426 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -560.299300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.299300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.498615 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -152.744 Base-Backbone interact. energy: -0.012 local terms energy: -149.931337 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -557.236535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.236535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.394951 (E_RNA) where: Base-Base interactions energy: -407.261 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.002 local terms energy: -151.639552 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -494.349558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.349558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.122962 (E_RNA) where: Base-Base interactions energy: -369.006 where: short stacking energy: -138.549 Base-Backbone interact. energy: 1.413 local terms energy: -128.530537 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -37.967 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: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -484.508596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.508596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.414220 (E_RNA) where: Base-Base interactions energy: -357.597 where: short stacking energy: -127.355 Base-Backbone interact. energy: -1.051 local terms energy: -127.766286 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -34.395 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: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -471.327485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.327485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.957536 (E_RNA) where: Base-Base interactions energy: -343.690 where: short stacking energy: -122.827 Base-Backbone interact. energy: -0.775 local terms energy: -128.491857 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -35.200 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -483.822026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.822026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.993299 (E_RNA) where: Base-Base interactions energy: -353.313 where: short stacking energy: -123.895 Base-Backbone interact. energy: 0.060 local terms energy: -131.739642 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -36.080 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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -590.590525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.590525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.749347 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -165.835 Base-Backbone interact. energy: 1.150 local terms energy: -160.587293 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -594.369828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.369828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.427589 (E_RNA) where: Base-Base interactions energy: -433.219 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.280 local terms energy: -160.928585 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -583.091845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.091845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446056 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.001 local terms energy: -159.826633 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -574.521085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.757386 (E_RNA) where: Base-Base interactions energy: -414.681 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.042 local terms energy: -160.034247 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -569.737368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.737368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.753797 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.001 local terms energy: -157.190065 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -564.117189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.117189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.679633 (E_RNA) where: Base-Base interactions energy: -405.636 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.240 local terms energy: -158.803628 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -492.767695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.767695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.657650 (E_RNA) where: Base-Base interactions energy: -364.861 where: short stacking energy: -130.426 Base-Backbone interact. energy: -0.626 local terms energy: -128.171180 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -497.208522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.208522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.483854 (E_RNA) where: Base-Base interactions energy: -372.920 where: short stacking energy: -132.882 Base-Backbone interact. energy: 1.279 local terms energy: -128.843213 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -39.660 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: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -458.362376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.362376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.216880 (E_RNA) where: Base-Base interactions energy: -324.722 where: short stacking energy: -112.619 Base-Backbone interact. energy: -0.027 local terms energy: -135.468442 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -32.988 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: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -445.428934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.428934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.984670 (E_RNA) where: Base-Base interactions energy: -341.526 where: short stacking energy: -118.340 Base-Backbone interact. energy: -1.087 local terms energy: -109.371569 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -589.693221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.693221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.286464 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.004 local terms energy: -163.922019 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -585.040098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.040098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.372220 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.002 local terms energy: -163.647896 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -578.844242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.844242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.302577 (E_RNA) where: Base-Base interactions energy: -416.286 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.006 local terms energy: -163.011068 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -575.031587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.031587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.317452 (E_RNA) where: Base-Base interactions energy: -412.975 where: short stacking energy: -156.633 Base-Backbone interact. energy: -0.001 local terms energy: -162.341677 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -569.428802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.428802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.576957 (E_RNA) where: Base-Base interactions energy: -416.557 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.280 local terms energy: -152.740653 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -572.513035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.513035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.224895 (E_RNA) where: Base-Base interactions energy: -418.493 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.001 local terms energy: -154.730387 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -494.756635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.756635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.386985 (E_RNA) where: Base-Base interactions energy: -367.968 where: short stacking energy: -125.614 Base-Backbone interact. energy: 0.039 local terms energy: -127.457433 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -33.942 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: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -500.746161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.746161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.586026 (E_RNA) where: Base-Base interactions energy: -377.142 where: short stacking energy: -128.515 Base-Backbone interact. energy: 1.975 local terms energy: -126.418982 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -35.964 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: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -473.067416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.067416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.566136 (E_RNA) where: Base-Base interactions energy: -347.347 where: short stacking energy: -122.838 Base-Backbone interact. energy: 0.386 local terms energy: -127.605122 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -36.651 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: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -461.817621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.817621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.540478 (E_RNA) where: Base-Base interactions energy: -345.457 where: short stacking energy: -123.136 Base-Backbone interact. energy: 3.083 local terms energy: -120.505515 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -593.510408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.510408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.786200 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.000 local terms energy: -160.881946 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -590.716022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.716022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.041009 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -166.113 Base-Backbone interact. energy: 0.640 local terms energy: -166.689245 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -585.365811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.365811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.495879 (E_RNA) where: Base-Base interactions energy: -428.176 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.000 local terms energy: -157.319791 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -575.212003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.212003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.343420 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.015 local terms energy: -150.896228 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -567.351648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.351648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.587562 (E_RNA) where: Base-Base interactions energy: -418.982 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.632 local terms energy: -147.973236 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -577.920625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.096479 (E_RNA) where: Base-Base interactions energy: -418.749 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.002 local terms energy: -161.401166 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -501.344131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.344131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.032985 (E_RNA) where: Base-Base interactions energy: -374.593 where: short stacking energy: -137.059 Base-Backbone interact. energy: -0.436 local terms energy: -127.003803 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -39.714 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -487.740013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.740013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.741603 (E_RNA) where: Base-Base interactions energy: -361.262 where: short stacking energy: -131.094 Base-Backbone interact. energy: -1.279 local terms energy: -126.200954 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -38.823 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -466.474767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.474767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.026568 (E_RNA) where: Base-Base interactions energy: -346.451 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.192 local terms energy: -123.383434 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -463.965986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.965986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.642441 (E_RNA) where: Base-Base interactions energy: -350.550 where: short stacking energy: -123.671 Base-Backbone interact. energy: -0.198 local terms energy: -118.894138 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -593.556037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.556037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.885637 (E_RNA) where: Base-Base interactions energy: -435.944 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.239 local terms energy: -157.702710 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -591.811797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.811797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.958227 (E_RNA) where: Base-Base interactions energy: -421.101 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.000 local terms energy: -170.857357 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -580.229830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.229830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.481879 (E_RNA) where: Base-Base interactions energy: -419.913 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.047 local terms energy: -160.521882 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -563.830796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.830796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.219563 (E_RNA) where: Base-Base interactions energy: -413.160 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.129 local terms energy: -150.930560 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -566.612407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.960152 (E_RNA) where: Base-Base interactions energy: -414.331 where: short stacking energy: -162.075 Base-Backbone interact. energy: 0.756 local terms energy: -153.384660 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -565.087436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.087436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.427570 (E_RNA) where: Base-Base interactions energy: -408.697 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.006 local terms energy: -157.114668 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -512.548162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.548162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.549723 (E_RNA) where: Base-Base interactions energy: -375.193 where: short stacking energy: -138.705 Base-Backbone interact. energy: 0.407 local terms energy: -140.763383 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 3.002 (S_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: 255 Temperature: 1.250000 Total energy: -477.585331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.585331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.874457 (E_RNA) where: Base-Base interactions energy: -361.776 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.689 local terms energy: -116.409195 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -34.711 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: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -484.512592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.512592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.715446 (E_RNA) where: Base-Base interactions energy: -368.746 where: short stacking energy: -136.748 Base-Backbone interact. energy: -0.108 local terms energy: -118.860645 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -38.344 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: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -467.658133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.658133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.638523 (E_RNA) where: Base-Base interactions energy: -345.024 where: short stacking energy: -115.334 Base-Backbone interact. energy: -0.540 local terms energy: -123.075161 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -33.240 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -591.546106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.866798 (E_RNA) where: Base-Base interactions energy: -421.861 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.280 local terms energy: -169.726699 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -587.287446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.287446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.533265 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.134 local terms energy: -164.462352 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -567.397325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.397325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.656264 (E_RNA) where: Base-Base interactions energy: -417.873 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.013 local terms energy: -149.770806 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -568.782107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.782107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.202226 (E_RNA) where: Base-Base interactions energy: -409.367 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.124 local terms energy: -159.711719 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -570.568371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.568371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.819692 (E_RNA) where: Base-Base interactions energy: -419.040 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.652 local terms energy: -151.127529 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -48.548 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: 256 Temperature: 1.150000 Total energy: -566.499425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.499425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.762012 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.001 local terms energy: -151.759890 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -474.089106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.089106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.948913 (E_RNA) where: Base-Base interactions energy: -353.156 where: short stacking energy: -133.980 Base-Backbone interact. energy: -0.189 local terms energy: -124.603886 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -37.261 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: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -499.056170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.056170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.345495 (E_RNA) where: Base-Base interactions energy: -380.750 where: short stacking energy: -134.924 Base-Backbone interact. energy: 2.708 local terms energy: -121.303252 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -38.824 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: 256 Temperature: 1.300000 Total energy: -465.211469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.211469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.508210 (E_RNA) where: Base-Base interactions energy: -346.075 where: short stacking energy: -123.907 Base-Backbone interact. energy: -0.302 local terms energy: -121.131252 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -33.292 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: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -465.473513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.473513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.098360 (E_RNA) where: Base-Base interactions energy: -359.808 where: short stacking energy: -128.427 Base-Backbone interact. energy: 0.356 local terms energy: -110.647029 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -595.616897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.616897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743363 (E_RNA) where: Base-Base interactions energy: -430.778 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.000 local terms energy: -164.965160 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -594.374884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.374884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.717223 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.080 local terms energy: -167.147825 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -577.425139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.425139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.696602 (E_RNA) where: Base-Base interactions energy: -406.318 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.010 local terms energy: -171.368321 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -576.107804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.107804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.297672 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.001 local terms energy: -157.264389 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -561.411703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.411703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.803419 (E_RNA) where: Base-Base interactions energy: -405.379 where: short stacking energy: -151.565 Base-Backbone interact. energy: 0.182 local terms energy: -156.606376 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -47.848 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: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -566.711327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.711327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.068206 (E_RNA) where: Base-Base interactions energy: -409.452 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.004 local terms energy: -157.613154 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -489.353174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.353174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.703281 (E_RNA) where: Base-Base interactions energy: -360.448 where: short stacking energy: -123.910 Base-Backbone interact. energy: -0.220 local terms energy: -129.035427 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -502.470556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.470556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.462263 (E_RNA) where: Base-Base interactions energy: -370.359 where: short stacking energy: -126.461 Base-Backbone interact. energy: 0.522 local terms energy: -133.625756 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -38.392 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: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -471.516919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.516919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.244037 (E_RNA) where: Base-Base interactions energy: -349.317 where: short stacking energy: -127.677 Base-Backbone interact. energy: 3.830 local terms energy: -128.756409 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -494.585644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.585644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.906420 (E_RNA) where: Base-Base interactions energy: -360.069 where: short stacking energy: -132.605 Base-Backbone interact. energy: 2.155 local terms energy: -142.992422 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -594.476063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.928932 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.156 local terms energy: -170.215313 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -583.019559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.019559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.530985 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.041 local terms energy: -165.868175 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -50.305 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: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -567.974261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.974261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.139347 (E_RNA) where: Base-Base interactions energy: -416.151 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.005 local terms energy: -151.982685 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -567.800433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.800433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.188669 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.283 local terms energy: -156.862968 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -568.970191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.970191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.408246 (E_RNA) where: Base-Base interactions energy: -412.772 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.016 local terms energy: -156.619496 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -50.211 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: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -543.033914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.033914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.443829 (E_RNA) where: Base-Base interactions energy: -408.719 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.043 local terms energy: -134.681960 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -505.164475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.164475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.495540 (E_RNA) where: Base-Base interactions energy: -371.782 where: short stacking energy: -136.581 Base-Backbone interact. energy: 1.324 local terms energy: -135.037549 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -495.962626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.962626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.401464 (E_RNA) where: Base-Base interactions energy: -374.769 where: short stacking energy: -136.241 Base-Backbone interact. energy: 1.430 local terms energy: -123.062329 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -483.198069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.885229 (E_RNA) where: Base-Base interactions energy: -359.066 where: short stacking energy: -134.137 Base-Backbone interact. energy: 1.205 local terms energy: -128.024307 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -36.262 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: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -464.761322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.761322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.128890 (E_RNA) where: Base-Base interactions energy: -333.093 where: short stacking energy: -130.736 Base-Backbone interact. energy: 1.254 local terms energy: -136.289435 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -597.505001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.505001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.599921 (E_RNA) where: Base-Base interactions energy: -436.031 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.008 local terms energy: -161.561711 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -584.587951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.587951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.899836 (E_RNA) where: Base-Base interactions energy: -419.456 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.576 local terms energy: -164.867912 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -582.294551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.294551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.608569 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.012 local terms energy: -161.782757 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -571.976061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.976061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.165238 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.002 local terms energy: -151.653137 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -565.941541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.941541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.256184 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.002 local terms energy: -164.608613 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -500.849003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.849003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.468277 (E_RNA) where: Base-Base interactions energy: -370.073 where: short stacking energy: -135.119 Base-Backbone interact. energy: 0.314 local terms energy: -132.709846 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -544.555919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.555919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.136670 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.000 local terms energy: -141.208099 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -46.223 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: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -489.088479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.088479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.789847 (E_RNA) where: Base-Base interactions energy: -362.718 where: short stacking energy: -126.489 Base-Backbone interact. energy: 0.380 local terms energy: -132.452542 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -505.942604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.942604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.243192 (E_RNA) where: Base-Base interactions energy: -367.353 where: short stacking energy: -135.172 Base-Backbone interact. energy: -0.893 local terms energy: -138.997442 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -39.076 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -480.063057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.063057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.253849 (E_RNA) where: Base-Base interactions energy: -355.374 where: short stacking energy: -125.760 Base-Backbone interact. energy: 1.600 local terms energy: -127.479339 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -38.309 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: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -599.555423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.714597 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.008 local terms energy: -168.883564 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -583.112698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.535043 (E_RNA) where: Base-Base interactions energy: -421.066 where: short stacking energy: -162.087 Base-Backbone interact. energy: 0.772 local terms energy: -163.240988 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -588.765058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.765058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.010731 (E_RNA) where: Base-Base interactions energy: -433.109 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.001 local terms energy: -156.057751 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -572.705884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.705884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.950387 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.001 local terms energy: -156.293727 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -567.022674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.022674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.337237 (E_RNA) where: Base-Base interactions energy: -418.895 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.049 local terms energy: -148.392650 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -520.986108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.986108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.545413 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -138.984 Base-Backbone interact. energy: -0.335 local terms energy: -139.175208 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 3.559 (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: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -511.587723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.587723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.454281 (E_RNA) where: Base-Base interactions energy: -372.004 where: short stacking energy: -132.340 Base-Backbone interact. energy: -0.655 local terms energy: -139.794996 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -41.128 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: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -549.185779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.185779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.758316 (E_RNA) where: Base-Base interactions energy: -410.034 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.001 local terms energy: -139.723987 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -47.593 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: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -503.852334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.852334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.543603 (E_RNA) where: Base-Base interactions energy: -372.428 where: short stacking energy: -139.317 Base-Backbone interact. energy: 1.905 local terms energy: -134.021144 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -476.216928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.216928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.127178 (E_RNA) where: Base-Base interactions energy: -355.376 where: short stacking energy: -129.292 Base-Backbone interact. energy: -0.681 local terms energy: -123.069700 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -598.542429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.542429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.063747 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.014 local terms energy: -165.066897 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -585.367234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.367234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.599217 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.001 local terms energy: -160.240660 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -575.345281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.455203 (E_RNA) where: Base-Base interactions energy: -419.124 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.003 local terms energy: -156.327938 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -579.661219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.856531 (E_RNA) where: Base-Base interactions energy: -422.117 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.000 local terms energy: -157.739263 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -567.413691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.413691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.911615 (E_RNA) where: Base-Base interactions energy: -413.645 where: short stacking energy: -158.933 Base-Backbone interact. energy: 0.275 local terms energy: -154.542140 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -518.820608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.820608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.786145 (E_RNA) where: Base-Base interactions energy: -387.094 where: short stacking energy: -138.044 Base-Backbone interact. energy: 0.607 local terms energy: -135.298416 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 2.966 (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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -504.704483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.704483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.104007 (E_RNA) where: Base-Base interactions energy: -372.863 where: short stacking energy: -133.494 Base-Backbone interact. energy: 1.663 local terms energy: -134.903708 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -34.815 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: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -517.198744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.198744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.757377 (E_RNA) where: Base-Base interactions energy: -381.957 where: short stacking energy: -136.570 Base-Backbone interact. energy: 2.544 local terms energy: -138.344011 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -534.542799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.542799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.042427 (E_RNA) where: Base-Base interactions energy: -395.596 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.003 local terms energy: -139.442857 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -47.885 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: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -485.135792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.135792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.915099 (E_RNA) where: Base-Base interactions energy: -363.433 where: short stacking energy: -135.723 Base-Backbone interact. energy: 0.553 local terms energy: -123.309811 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -600.293092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.293092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.533022 (E_RNA) where: Base-Base interactions energy: -435.390 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.001 local terms energy: -165.142502 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -589.770578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.770578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.876496 (E_RNA) where: Base-Base interactions energy: -425.369 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.000 local terms energy: -164.506852 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -576.895141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.895141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.920726 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.009 local terms energy: -155.282900 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -572.221351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.221351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393674 (E_RNA) where: Base-Base interactions energy: -423.738 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.003 local terms energy: -148.653238 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -562.406253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.406253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.923241 (E_RNA) where: Base-Base interactions energy: -403.431 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.010 local terms energy: -159.481903 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -529.163067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.163067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.878595 (E_RNA) where: Base-Base interactions energy: -387.336 where: short stacking energy: -140.645 Base-Backbone interact. energy: -0.248 local terms energy: -142.294710 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -41.777 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: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -491.984363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.984363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.643830 (E_RNA) where: Base-Base interactions energy: -356.768 where: short stacking energy: -130.840 Base-Backbone interact. energy: 1.061 local terms energy: -136.936865 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -38.899 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: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -473.517105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.517105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.578417 (E_RNA) where: Base-Base interactions energy: -341.604 where: short stacking energy: -113.528 Base-Backbone interact. energy: 2.179 local terms energy: -135.154276 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -32.840 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: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -493.897572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.897572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.627201 (E_RNA) where: Base-Base interactions energy: -370.013 where: short stacking energy: -135.201 Base-Backbone interact. energy: 0.103 local terms energy: -128.717929 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -537.947940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.947940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.386035 (E_RNA) where: Base-Base interactions energy: -401.505 where: short stacking energy: -146.524 Base-Backbone interact. energy: -0.160 local terms energy: -136.720663 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -595.159708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.159708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480663 (E_RNA) where: Base-Base interactions energy: -434.425 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.041 local terms energy: -161.014268 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -582.984458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.984458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.334129 (E_RNA) where: Base-Base interactions energy: -430.982 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.002 local terms energy: -152.350065 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -581.870329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.870329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.064955 (E_RNA) where: Base-Base interactions energy: -423.496 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.003 local terms energy: -158.565754 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -577.980957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.980957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.157586 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.413 local terms energy: -147.426783 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -565.745969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.745969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.062426 (E_RNA) where: Base-Base interactions energy: -419.525 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.000 local terms energy: -146.771044 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -500.906590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.906590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.851486 (E_RNA) where: Base-Base interactions energy: -378.133 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.136 local terms energy: -127.581937 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -514.383375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.383375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.928191 (E_RNA) where: Base-Base interactions energy: -377.153 where: short stacking energy: -135.887 Base-Backbone interact. energy: 5.503 local terms energy: -143.278113 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -495.317282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.317282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.082475 (E_RNA) where: Base-Base interactions energy: -370.819 where: short stacking energy: -140.050 Base-Backbone interact. energy: -2.210 local terms energy: -124.053501 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -39.800 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: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -476.421750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.421750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.996294 (E_RNA) where: Base-Base interactions energy: -360.454 where: short stacking energy: -131.653 Base-Backbone interact. energy: 2.994 local terms energy: -125.535689 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 6.575 (S_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: 263 Temperature: 1.350000 Total energy: -538.478353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.478353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.002178 (E_RNA) where: Base-Base interactions energy: -396.272 where: short stacking energy: -150.741 Base-Backbone interact. energy: 0.143 local terms energy: -142.873496 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -592.990978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.990978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.413374 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.001 local terms energy: -167.212523 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -591.064754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.064754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193385 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.290 local terms energy: -156.923020 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -584.515460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.515460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.758661 (E_RNA) where: Base-Base interactions energy: -423.770 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.125 local terms energy: -160.863301 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -586.621476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.621476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780129 (E_RNA) where: Base-Base interactions energy: -418.396 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.001 local terms energy: -168.383421 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -567.420638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.420638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.874966 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.159 local terms energy: -151.006794 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -48.846 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: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -499.421942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.421942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.479420 (E_RNA) where: Base-Base interactions energy: -368.292 where: short stacking energy: -133.795 Base-Backbone interact. energy: 6.890 local terms energy: -139.077068 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -38.275 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -507.680661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.680661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.071997 (E_RNA) where: Base-Base interactions energy: -374.032 where: short stacking energy: -137.997 Base-Backbone interact. energy: 0.818 local terms energy: -135.857709 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -42.548 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: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -530.379838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.379838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.845794 (E_RNA) where: Base-Base interactions energy: -390.729 where: short stacking energy: -141.491 Base-Backbone interact. energy: 4.371 local terms energy: -144.488041 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -41.412 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -546.596608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.596608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.254513 (E_RNA) where: Base-Base interactions energy: -393.851 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.002 local terms energy: -153.402286 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -477.958312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.958312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.705516 (E_RNA) where: Base-Base interactions energy: -359.288 where: short stacking energy: -132.475 Base-Backbone interact. energy: 2.708 local terms energy: -128.125082 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 6.747 (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: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -595.283953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.283953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.467457 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.009 local terms energy: -164.067167 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -584.835411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.835411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.054874 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.004 local terms energy: -164.578117 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -581.132583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.132583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.302841 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.009 local terms energy: -158.447905 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -575.038226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.038226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.303640 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.000 local terms energy: -164.014723 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -574.057314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.057314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.207854 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.002 local terms energy: -159.484904 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -52.526 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -511.091324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.091324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.980213 (E_RNA) where: Base-Base interactions energy: -378.419 where: short stacking energy: -131.130 Base-Backbone interact. energy: 1.970 local terms energy: -137.530952 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -505.818346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.818346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.277473 (E_RNA) where: Base-Base interactions energy: -377.704 where: short stacking energy: -128.085 Base-Backbone interact. energy: -0.245 local terms energy: -128.328045 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -525.300742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.300742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.502932 (E_RNA) where: Base-Base interactions energy: -398.819 where: short stacking energy: -142.841 Base-Backbone interact. energy: -0.014 local terms energy: -126.670286 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -519.423852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.423852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.756499 (E_RNA) where: Base-Base interactions energy: -391.865 where: short stacking energy: -137.916 Base-Backbone interact. energy: 0.908 local terms energy: -128.799472 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -465.026008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.026008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.550915 (E_RNA) where: Base-Base interactions energy: -339.835 where: short stacking energy: -108.210 Base-Backbone interact. energy: -0.181 local terms energy: -126.723076 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -595.367690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.367690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.555178 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.001 local terms energy: -163.535516 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -591.918895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.918895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.218764 (E_RNA) where: Base-Base interactions energy: -429.277 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.577 local terms energy: -162.364935 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -584.909612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.909612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.409437 (E_RNA) where: Base-Base interactions energy: -424.495 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.244 local terms energy: -160.670355 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.164 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: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -573.921181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.921181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.284951 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.244 local terms energy: -156.367949 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -572.280819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.280819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.393248 (E_RNA) where: Base-Base interactions energy: -415.880 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.123 local terms energy: -156.390215 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -508.476890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.476890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.439213 (E_RNA) where: Base-Base interactions energy: -376.954 where: short stacking energy: -137.516 Base-Backbone interact. energy: -0.550 local terms energy: -135.934745 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -39.376 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: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -561.712388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.712388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.920572 (E_RNA) where: Base-Base interactions energy: -412.350 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.004 local terms energy: -149.566672 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -497.833307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.833307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.240432 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -133.392 Base-Backbone interact. energy: 0.816 local terms energy: -127.467146 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -501.060279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.060279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.850358 (E_RNA) where: Base-Base interactions energy: -374.069 where: short stacking energy: -138.401 Base-Backbone interact. energy: 3.503 local terms energy: -131.284927 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -42.682 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: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -475.839915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.839915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.081250 (E_RNA) where: Base-Base interactions energy: -358.089 where: short stacking energy: -132.853 Base-Backbone interact. energy: 1.313 local terms energy: -120.305389 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -594.056006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.146621 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.001 local terms energy: -162.839309 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -590.855518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.855518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.329594 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.001 local terms energy: -168.072473 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.669 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: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -571.788509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.788509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.144570 (E_RNA) where: Base-Base interactions energy: -412.259 where: short stacking energy: -158.576 Base-Backbone interact. energy: 1.382 local terms energy: -161.267715 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -582.880647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.880647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.333533 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.001 local terms energy: -162.876539 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -563.517122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.517122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.323358 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.339 local terms energy: -161.668870 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -562.548657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.548657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.035208 (E_RNA) where: Base-Base interactions energy: -411.868 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.062 local terms energy: -151.104916 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -501.753194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.753194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.097411 (E_RNA) where: Base-Base interactions energy: -365.909 where: short stacking energy: -131.081 Base-Backbone interact. energy: -0.342 local terms energy: -136.846906 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -38.629 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: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -498.043522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.043522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.726578 (E_RNA) where: Base-Base interactions energy: -366.215 where: short stacking energy: -126.067 Base-Backbone interact. energy: -0.130 local terms energy: -132.382090 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -41.976 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: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -485.569132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.569132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.495099 (E_RNA) where: Base-Base interactions energy: -366.118 where: short stacking energy: -134.516 Base-Backbone interact. energy: 0.424 local terms energy: -120.801207 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -485.572590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.572590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.372782 (E_RNA) where: Base-Base interactions energy: -357.436 where: short stacking energy: -127.764 Base-Backbone interact. energy: -3.240 local terms energy: -130.696902 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -602.942508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.942508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.191010 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.001 local terms energy: -170.739620 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -598.253021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.253021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.352151 (E_RNA) where: Base-Base interactions energy: -431.342 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.001 local terms energy: -167.045366 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -582.757955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.757955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.234750 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.001 local terms energy: -162.433697 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -572.301888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.301888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.511717 (E_RNA) where: Base-Base interactions energy: -415.862 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.413 local terms energy: -156.236144 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -565.292734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.292734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.680954 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.005 local terms energy: -154.189889 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.495 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -546.044109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.044109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.236834 (E_RNA) where: Base-Base interactions energy: -410.801 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.007 local terms energy: -135.647515 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -490.506987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.506987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.395613 (E_RNA) where: Base-Base interactions energy: -367.571 where: short stacking energy: -134.556 Base-Backbone interact. energy: -0.105 local terms energy: -123.719487 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -36.515 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: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -502.575992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.575992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.249617 (E_RNA) where: Base-Base interactions energy: -362.412 where: short stacking energy: -134.443 Base-Backbone interact. energy: -0.346 local terms energy: -140.491443 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -472.116493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.116493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.906708 (E_RNA) where: Base-Base interactions energy: -354.274 where: short stacking energy: -122.390 Base-Backbone interact. energy: -1.077 local terms energy: -117.555555 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -34.434 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: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -476.285848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.285848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.968208 (E_RNA) where: Base-Base interactions energy: -353.149 where: short stacking energy: -131.427 Base-Backbone interact. energy: -0.850 local terms energy: -125.969079 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -594.801883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.801883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.992175 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.000 local terms energy: -167.297302 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -590.447335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.447335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.724765 (E_RNA) where: Base-Base interactions energy: -429.223 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.001 local terms energy: -161.501227 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -581.128580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.128580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473234 (E_RNA) where: Base-Base interactions energy: -426.330 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.001 local terms energy: -155.142996 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -575.731536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.479114 (E_RNA) where: Base-Base interactions energy: -413.604 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.002 local terms energy: -162.872234 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -581.698854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.698854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.918846 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.122 local terms energy: -159.207525 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.700 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: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -552.255000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.255000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.489488 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -152.734 Base-Backbone interact. energy: -0.003 local terms energy: -147.500611 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -494.119243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.119243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.500405 (E_RNA) where: Base-Base interactions energy: -368.707 where: short stacking energy: -131.027 Base-Backbone interact. energy: 0.505 local terms energy: -128.298397 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -39.015 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: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -495.811279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.811279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.326883 (E_RNA) where: Base-Base interactions energy: -371.338 where: short stacking energy: -130.800 Base-Backbone interact. energy: -0.009 local terms energy: -124.979551 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -38.418 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: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -492.439425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.439425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.924648 (E_RNA) where: Base-Base interactions energy: -355.951 where: short stacking energy: -136.139 Base-Backbone interact. energy: -0.612 local terms energy: -138.361197 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -42.038 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: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -482.740336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.740336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.282627 (E_RNA) where: Base-Base interactions energy: -360.271 where: short stacking energy: -130.200 Base-Backbone interact. energy: 0.970 local terms energy: -123.981766 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -591.732537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.732537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902170 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.001 local terms energy: -163.785659 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -581.791888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.791888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.102065 (E_RNA) where: Base-Base interactions energy: -430.771 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.321 local terms energy: -151.009697 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -584.089462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.089462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.569469 (E_RNA) where: Base-Base interactions energy: -423.798 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.000 local terms energy: -160.771327 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -578.836228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.836228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.081307 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.156 local terms energy: -155.618924 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -561.152507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.152507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.578039 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -149.971 Base-Backbone interact. energy: -0.056 local terms energy: -153.650106 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -563.052191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.052191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.354146 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.017 local terms energy: -147.332579 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -49.062 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: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -481.971746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.971746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.185463 (E_RNA) where: Base-Base interactions energy: -358.543 where: short stacking energy: -132.180 Base-Backbone interact. energy: -0.533 local terms energy: -127.109205 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -508.969426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.969426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.171410 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -139.446 Base-Backbone interact. energy: -0.387 local terms energy: -133.954927 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -484.071867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.071867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.790890 (E_RNA) where: Base-Base interactions energy: -371.615 where: short stacking energy: -131.568 Base-Backbone interact. energy: -0.648 local terms energy: -113.528290 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -42.668 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: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -474.943605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.943605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.988990 (E_RNA) where: Base-Base interactions energy: -350.405 where: short stacking energy: -132.639 Base-Backbone interact. energy: -1.756 local terms energy: -128.827846 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -603.366248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.366248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.627107 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.002 local terms energy: -170.467172 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -589.514661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.514661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.750500 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.001 local terms energy: -164.898498 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -568.857921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.857921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.061601 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.002 local terms energy: -155.253486 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -574.249367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.249367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.466940 (E_RNA) where: Base-Base interactions energy: -424.053 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.005 local terms energy: -150.409531 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -562.914791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.914791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.121926 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.001 local terms energy: -148.495020 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -562.614150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.614150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.725994 (E_RNA) where: Base-Base interactions energy: -410.829 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.587 local terms energy: -151.310226 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -499.102522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.102522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.570875 (E_RNA) where: Base-Base interactions energy: -353.273 where: short stacking energy: -135.457 Base-Backbone interact. energy: -0.916 local terms energy: -149.381902 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -503.058133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.058133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.552855 (E_RNA) where: Base-Base interactions energy: -376.309 where: short stacking energy: -132.015 Base-Backbone interact. energy: 1.292 local terms energy: -128.535379 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -37.951 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: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -476.604211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.604211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.174773 (E_RNA) where: Base-Base interactions energy: -363.558 where: short stacking energy: -124.265 Base-Backbone interact. energy: -1.434 local terms energy: -112.183512 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -33.446 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: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -480.002886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.002886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.123554 (E_RNA) where: Base-Base interactions energy: -352.897 where: short stacking energy: -129.213 Base-Backbone interact. energy: 2.579 local terms energy: -134.805564 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -596.281253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.393471 (E_RNA) where: Base-Base interactions energy: -438.884 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.000 local terms energy: -157.508941 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -587.625659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.625659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.806041 (E_RNA) where: Base-Base interactions energy: -428.638 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.001 local terms energy: -159.166945 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -576.436072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.436072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.872513 (E_RNA) where: Base-Base interactions energy: -418.022 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.538 local terms energy: -158.313275 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -574.092157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.092157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.527604 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.002 local terms energy: -155.240457 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -563.362594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.362594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.709586 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -150.923 Base-Backbone interact. energy: 0.580 local terms energy: -150.948781 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.874 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: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -550.392091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.392091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.181210 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.001 local terms energy: -151.042494 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -509.679146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.679146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.396857 (E_RNA) where: Base-Base interactions energy: -369.954 where: short stacking energy: -130.327 Base-Backbone interact. energy: -0.419 local terms energy: -140.023526 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -38.607 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: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -482.741754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.741754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.704080 (E_RNA) where: Base-Base interactions energy: -357.388 where: short stacking energy: -125.049 Base-Backbone interact. energy: 2.794 local terms energy: -129.110323 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -33.605 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: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -486.442923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.442923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.171744 (E_RNA) where: Base-Base interactions energy: -356.618 where: short stacking energy: -127.776 Base-Backbone interact. energy: 0.529 local terms energy: -131.082376 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -36.940 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: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -466.462491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.462491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.535237 (E_RNA) where: Base-Base interactions energy: -341.029 where: short stacking energy: -123.871 Base-Backbone interact. energy: -0.320 local terms energy: -127.186251 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -34.291 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: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -592.431641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.431641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.732640 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.000 local terms energy: -173.826169 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -592.994596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.994596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.235281 (E_RNA) where: Base-Base interactions energy: -424.430 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.300 local terms energy: -168.505378 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -580.009743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.009743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406377 (E_RNA) where: Base-Base interactions energy: -419.181 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.004 local terms energy: -161.677666 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -558.648220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.648220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.877032 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.143 local terms energy: -151.944087 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -570.534386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.534386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.910107 (E_RNA) where: Base-Base interactions energy: -408.833 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.001 local terms energy: -162.075957 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -500.687086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.687086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.710843 (E_RNA) where: Base-Base interactions energy: -358.993 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.849 local terms energy: -142.868615 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -40.704 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: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -543.318528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.318528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.036701 (E_RNA) where: Base-Base interactions energy: -400.308 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.173 local terms energy: -143.555201 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -48.288 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: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -486.585309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.585309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.398086 (E_RNA) where: Base-Base interactions energy: -371.948 where: short stacking energy: -138.801 Base-Backbone interact. energy: 0.214 local terms energy: -115.663829 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -32.840 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: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -464.132500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.132500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.102187 (E_RNA) where: Base-Base interactions energy: -340.180 where: short stacking energy: -125.168 Base-Backbone interact. energy: 0.196 local terms energy: -128.118229 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -473.624453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.624453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.675918 (E_RNA) where: Base-Base interactions energy: -361.857 where: short stacking energy: -126.756 Base-Backbone interact. energy: 1.176 local terms energy: -114.995183 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -40.209 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: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -596.985867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.985867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.046672 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.001 local terms energy: -173.976171 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -580.018768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.018768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.374760 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.122 local terms energy: -148.496008 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -578.290628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.290628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.605492 (E_RNA) where: Base-Base interactions energy: -427.464 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.001 local terms energy: -151.140866 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -574.112177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.112177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.379922 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.002 local terms energy: -157.918659 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -571.697478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.697478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.079459 (E_RNA) where: Base-Base interactions energy: -409.757 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.281 local terms energy: -162.040611 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -49.533 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: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -519.699138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.699138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.829232 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -135.505 Base-Backbone interact. energy: -0.997 local terms energy: -142.879703 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -41.585 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: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -550.036048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.036048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.843747 (E_RNA) where: Base-Base interactions energy: -409.046 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.001 local terms energy: -141.796763 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -504.439689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.439689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.465743 (E_RNA) where: Base-Base interactions energy: -370.317 where: short stacking energy: -139.556 Base-Backbone interact. energy: 0.522 local terms energy: -135.670509 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -41.782 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: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -492.720591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.720591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.555398 (E_RNA) where: Base-Base interactions energy: -365.745 where: short stacking energy: -130.031 Base-Backbone interact. energy: 1.156 local terms energy: -128.966621 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -459.293893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.293893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.933016 (E_RNA) where: Base-Base interactions energy: -337.184 where: short stacking energy: -119.560 Base-Backbone interact. energy: -1.002 local terms energy: -125.746653 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -590.781373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.781373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009678 (E_RNA) where: Base-Base interactions energy: -426.854 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.128 local terms energy: -164.375603 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -593.225855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.599942 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.001 local terms energy: -162.844266 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -583.722109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.722109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.962194 (E_RNA) where: Base-Base interactions energy: -421.954 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.001 local terms energy: -162.007234 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -567.728125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.728125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999526 (E_RNA) where: Base-Base interactions energy: -420.091 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.005 local terms energy: -147.903908 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -571.789647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.082595 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.004 local terms energy: -156.213079 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -567.627633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.627633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.298966 (E_RNA) where: Base-Base interactions energy: -415.708 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.001 local terms energy: -152.590007 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -516.869524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.869524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.580355 (E_RNA) where: Base-Base interactions energy: -383.491 where: short stacking energy: -141.431 Base-Backbone interact. energy: 2.105 local terms energy: -136.194830 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -37.951 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: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -505.836138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.836138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.146933 (E_RNA) where: Base-Base interactions energy: -381.333 where: short stacking energy: -133.798 Base-Backbone interact. energy: 1.116 local terms energy: -125.930111 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -40.461 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: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -490.134899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.134899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.622363 (E_RNA) where: Base-Base interactions energy: -367.406 where: short stacking energy: -137.963 Base-Backbone interact. energy: -0.473 local terms energy: -124.743551 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -36.936 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: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -459.235811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.235811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.216180 (E_RNA) where: Base-Base interactions energy: -344.512 where: short stacking energy: -129.696 Base-Backbone interact. energy: -0.045 local terms energy: -117.659404 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 2.980 (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: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -589.820992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.820992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.057699 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.002 local terms energy: -167.464968 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -585.233537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.772883 (E_RNA) where: Base-Base interactions energy: -422.482 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.857 local terms energy: -162.433967 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -578.358608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.358608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.682357 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.001 local terms energy: -153.913142 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -564.933820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.933820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.306839 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.003 local terms energy: -149.292176 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -562.178412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.178412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.372027 (E_RNA) where: Base-Base interactions energy: -407.065 where: short stacking energy: -151.998 Base-Backbone interact. energy: 1.606 local terms energy: -156.912910 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -565.326058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.326058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.611388 (E_RNA) where: Base-Base interactions energy: -411.261 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.003 local terms energy: -154.347960 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -508.387952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.387952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.643882 (E_RNA) where: Base-Base interactions energy: -379.490 where: short stacking energy: -132.612 Base-Backbone interact. energy: -0.332 local terms energy: -129.822109 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -498.588196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.588196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.570057 (E_RNA) where: Base-Base interactions energy: -380.554 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.344 local terms energy: -118.671699 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -39.426 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: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -464.322626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.322626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.977068 (E_RNA) where: Base-Base interactions energy: -352.765 where: short stacking energy: -123.463 Base-Backbone interact. energy: 0.146 local terms energy: -112.358659 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -32.851 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -460.084262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.084262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.928774 (E_RNA) where: Base-Base interactions energy: -347.962 where: short stacking energy: -118.594 Base-Backbone interact. energy: 1.566 local terms energy: -114.532655 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -596.248859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.248859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.400237 (E_RNA) where: Base-Base interactions energy: -427.299 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.001 local terms energy: -169.100201 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -589.955701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.955701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.011237 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.000 local terms energy: -165.495698 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -583.822786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.080524 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.004 local terms energy: -166.657631 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -564.051253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.051253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.445852 (E_RNA) where: Base-Base interactions energy: -408.841 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.001 local terms energy: -155.603582 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -567.924314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.924314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.541295 (E_RNA) where: Base-Base interactions energy: -418.594 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.023 local terms energy: -149.925076 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -520.871929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.871929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.286161 (E_RNA) where: Base-Base interactions energy: -376.675 where: short stacking energy: -139.200 Base-Backbone interact. energy: -1.003 local terms energy: -143.607302 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -544.744133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.744133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.109132 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -151.036 Base-Backbone interact. energy: -0.002 local terms energy: -145.149949 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -505.488322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.488322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.737314 (E_RNA) where: Base-Base interactions energy: -382.598 where: short stacking energy: -137.530 Base-Backbone interact. energy: 4.318 local terms energy: -127.457538 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -458.585901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.585901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.880397 (E_RNA) where: Base-Base interactions energy: -341.465 where: short stacking energy: -118.987 Base-Backbone interact. energy: -0.076 local terms energy: -119.339240 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -30.884 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: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -484.289127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.289127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.908445 (E_RNA) where: Base-Base interactions energy: -358.046 where: short stacking energy: -128.964 Base-Backbone interact. energy: 0.344 local terms energy: -130.206575 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -593.055713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.055713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.274749 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.281 local terms energy: -164.024065 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -587.057100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.057100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.235268 (E_RNA) where: Base-Base interactions energy: -422.195 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.010 local terms energy: -165.030301 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -579.822197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.822197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.283102 (E_RNA) where: Base-Base interactions energy: -414.608 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.002 local terms energy: -165.672213 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -572.130361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.130361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.365755 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.249 local terms energy: -156.471619 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -566.635910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.635910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.793036 (E_RNA) where: Base-Base interactions energy: -424.273 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.001 local terms energy: -142.518552 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -528.709085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.709085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.582126 (E_RNA) where: Base-Base interactions energy: -386.257 where: short stacking energy: -140.572 Base-Backbone interact. energy: 0.177 local terms energy: -143.501546 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -39.919 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: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -515.708971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.708971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.243761 (E_RNA) where: Base-Base interactions energy: -374.286 where: short stacking energy: -137.787 Base-Backbone interact. energy: -0.284 local terms energy: -141.674420 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -543.791057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.791057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.080534 (E_RNA) where: Base-Base interactions energy: -403.490 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.421 local terms energy: -140.169364 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -47.399 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: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -492.620279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.620279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.689424 (E_RNA) where: Base-Base interactions energy: -365.777 where: short stacking energy: -131.391 Base-Backbone interact. energy: 1.940 local terms energy: -129.851828 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -40.638 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: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -466.460022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.460022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.996250 (E_RNA) where: Base-Base interactions energy: -359.127 where: short stacking energy: -133.686 Base-Backbone interact. energy: -0.224 local terms energy: -109.646025 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -36.512 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: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -597.586912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.717061 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.001 local terms energy: -172.110156 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -597.166247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.166247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.372359 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.122 local terms energy: -172.852175 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -578.957229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.957229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.433725 (E_RNA) where: Base-Base interactions energy: -419.710 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.043 local terms energy: -159.680677 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -49.009 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: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -565.512200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.512200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.912525 (E_RNA) where: Base-Base interactions energy: -408.543 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.097 local terms energy: -157.598448 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -565.757874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.757874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.300259 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.576 local terms energy: -156.565445 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -526.762038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.762038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.294018 (E_RNA) where: Base-Base interactions energy: -385.405 where: short stacking energy: -139.714 Base-Backbone interact. energy: 0.148 local terms energy: -142.037870 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -514.342015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.342015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.283628 (E_RNA) where: Base-Base interactions energy: -382.567 where: short stacking energy: -137.734 Base-Backbone interact. energy: 2.958 local terms energy: -135.674712 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -41.514 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: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -526.768108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.768108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.264321 (E_RNA) where: Base-Base interactions energy: -390.376 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.006 local terms energy: -136.882016 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -495.240875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.240875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.974221 (E_RNA) where: Base-Base interactions energy: -369.956 where: short stacking energy: -135.119 Base-Backbone interact. energy: 1.408 local terms energy: -127.426657 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -450.315030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.315030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.670264 (E_RNA) where: Base-Base interactions energy: -329.001 where: short stacking energy: -113.860 Base-Backbone interact. energy: -0.474 local terms energy: -124.194933 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -596.692987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.692987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.900957 (E_RNA) where: Base-Base interactions energy: -425.754 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.001 local terms energy: -171.145764 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -589.503487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.503487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.715104 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.412 local terms energy: -164.180979 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -580.633154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.633154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798459 (E_RNA) where: Base-Base interactions energy: -426.831 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.003 local terms energy: -153.964446 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -577.530495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.530495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.662135 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.003 local terms energy: -159.824493 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -566.563911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.563911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.314633 (E_RNA) where: Base-Base interactions energy: -416.013 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.001 local terms energy: -151.588915 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -509.193227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.193227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.010680 (E_RNA) where: Base-Base interactions energy: -383.923 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.735 local terms energy: -126.352331 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -38.890 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: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -544.569510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.569510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.107834 (E_RNA) where: Base-Base interactions energy: -397.709 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.201 local terms energy: -147.197926 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -507.446366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.446366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.406243 (E_RNA) where: Base-Base interactions energy: -381.556 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.873 local terms energy: -126.976949 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -480.553030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.553030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.577465 (E_RNA) where: Base-Base interactions energy: -351.582 where: short stacking energy: -133.844 Base-Backbone interact. energy: 4.472 local terms energy: -135.467130 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -37.904 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: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -481.788007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.788007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.031189 (E_RNA) where: Base-Base interactions energy: -362.359 where: short stacking energy: -129.722 Base-Backbone interact. energy: 2.165 local terms energy: -122.837408 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -593.254118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.254118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.418437 (E_RNA) where: Base-Base interactions energy: -424.655 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.026 local terms energy: -168.737713 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -581.471338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.471338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.273500 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.001 local terms energy: -160.399809 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -48.702 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: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -579.812527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.812527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.070343 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.044 local terms energy: -159.606139 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -577.667017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000595 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.004 local terms energy: -157.440336 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -572.980486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.980486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.269466 (E_RNA) where: Base-Base interactions energy: -425.809 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.325 local terms energy: -147.135433 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -548.226769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.226769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.628399 (E_RNA) where: Base-Base interactions energy: -401.025 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.001 local terms energy: -147.602522 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -510.758445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.758445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.024120 (E_RNA) where: Base-Base interactions energy: -374.073 where: short stacking energy: -132.823 Base-Backbone interact. energy: 3.048 local terms energy: -141.999520 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -478.389652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.389652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.054838 (E_RNA) where: Base-Base interactions energy: -363.977 where: short stacking energy: -129.307 Base-Backbone interact. energy: 0.547 local terms energy: -119.624761 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -489.858092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.858092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.548930 (E_RNA) where: Base-Base interactions energy: -365.415 where: short stacking energy: -128.626 Base-Backbone interact. energy: 0.487 local terms energy: -125.620713 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -482.379705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.379705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.749912 (E_RNA) where: Base-Base interactions energy: -363.435 where: short stacking energy: -139.127 Base-Backbone interact. energy: 0.838 local terms energy: -121.152924 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -37.089 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: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -597.252712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.252712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.582239 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.002 local terms energy: -173.083680 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -583.223702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.223702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.300956 (E_RNA) where: Base-Base interactions energy: -428.989 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.129 local terms energy: -154.183428 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.470 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: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -569.759185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.759185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865441 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.001 local terms energy: -162.938893 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -584.082568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.267667 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.002 local terms energy: -165.504032 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -563.815901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.815901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.051829 (E_RNA) where: Base-Base interactions energy: -407.640 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.712 local terms energy: -155.699203 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -553.699735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101120 (E_RNA) where: Base-Base interactions energy: -410.383 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.001 local terms energy: -145.110158 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -526.510535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.510535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.229686 (E_RNA) where: Base-Base interactions energy: -389.192 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.300 local terms energy: -137.738227 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -38.664 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -498.371818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.371818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.470404 (E_RNA) where: Base-Base interactions energy: -364.638 where: short stacking energy: -133.954 Base-Backbone interact. energy: -0.030 local terms energy: -137.802368 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 4.099 (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: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -490.604025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.604025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.402093 (E_RNA) where: Base-Base interactions energy: -350.309 where: short stacking energy: -129.464 Base-Backbone interact. energy: 2.963 local terms energy: -146.056000 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -487.894173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.894173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.462862 (E_RNA) where: Base-Base interactions energy: -367.048 where: short stacking energy: -127.610 Base-Backbone interact. energy: 0.267 local terms energy: -124.681863 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -599.135499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.135499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.249007 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.004 local terms energy: -175.814242 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -580.925938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.925938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558070 (E_RNA) where: Base-Base interactions energy: -428.330 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.001 local terms energy: -153.847445 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -579.491542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.491542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.798590 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.000 local terms energy: -157.467616 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -578.226396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.226396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.654246 (E_RNA) where: Base-Base interactions energy: -408.941 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.004 local terms energy: -169.709290 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -566.961750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.961750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.279683 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -160.076 Base-Backbone interact. energy: 2.088 local terms energy: -149.952632 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -558.015632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.015632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.623598 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.001 local terms energy: -145.691977 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -509.024349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.024349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.290228 (E_RNA) where: Base-Base interactions energy: -379.896 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.053 local terms energy: -129.340465 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -500.682093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.682093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.632327 (E_RNA) where: Base-Base interactions energy: -379.791 where: short stacking energy: -142.414 Base-Backbone interact. energy: 2.697 local terms energy: -124.538455 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -39.419 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -489.487257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.487257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.891468 (E_RNA) where: Base-Base interactions energy: -359.651 where: short stacking energy: -125.113 Base-Backbone interact. energy: -0.970 local terms energy: -131.271138 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -38.145 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: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -466.444762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.444762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.605783 (E_RNA) where: Base-Base interactions energy: -350.223 where: short stacking energy: -122.271 Base-Backbone interact. energy: 2.526 local terms energy: -120.908625 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -592.933069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.933069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.962729 (E_RNA) where: Base-Base interactions energy: -431.949 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.001 local terms energy: -161.013192 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -580.865614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.865614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558651 (E_RNA) where: Base-Base interactions energy: -426.853 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.005 local terms energy: -157.146362 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -571.341981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.341981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.221841 (E_RNA) where: Base-Base interactions energy: -414.939 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.252 local terms energy: -157.031517 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -52.069 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: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -563.033098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.033098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.344579 (E_RNA) where: Base-Base interactions energy: -420.844 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.003 local terms energy: -142.497292 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -564.208983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.208983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.851462 (E_RNA) where: Base-Base interactions energy: -405.403 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.003 local terms energy: -159.444994 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -49.339 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: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -560.272434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.272434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.025820 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -154.700 Base-Backbone interact. energy: 1.637 local terms energy: -147.371279 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -528.877948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.877948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.863835 (E_RNA) where: Base-Base interactions energy: -384.133 where: short stacking energy: -138.464 Base-Backbone interact. energy: -0.207 local terms energy: -145.523310 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -39.292 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -498.410661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.410661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.991886 (E_RNA) where: Base-Base interactions energy: -372.532 where: short stacking energy: -133.201 Base-Backbone interact. energy: 2.097 local terms energy: -128.557444 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -487.344178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.344178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.250551 (E_RNA) where: Base-Base interactions energy: -354.820 where: short stacking energy: -128.276 Base-Backbone interact. energy: 0.375 local terms energy: -134.805624 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -37.737 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -439.761972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.761972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.787595 (E_RNA) where: Base-Base interactions energy: -315.863 where: short stacking energy: -109.192 Base-Backbone interact. energy: 0.047 local terms energy: -129.971253 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -593.687492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.687492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.994058 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.002 local terms energy: -161.756840 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -583.281715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.281715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.498528 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.001 local terms energy: -150.023686 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -584.777963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.777963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.985361 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.278 local terms energy: -163.958792 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -575.560738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.560738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.719097 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.001 local terms energy: -148.547599 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -575.726981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.726981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838719 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.122 local terms energy: -154.227162 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -523.115736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.115736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.582795 (E_RNA) where: Base-Base interactions energy: -388.159 where: short stacking energy: -135.355 Base-Backbone interact. energy: 1.842 local terms energy: -140.266597 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -574.373638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.373638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.676412 (E_RNA) where: Base-Base interactions energy: -415.279 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.003 local terms energy: -159.394892 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -494.207346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.207346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.930392 (E_RNA) where: Base-Base interactions energy: -363.027 where: short stacking energy: -130.921 Base-Backbone interact. energy: -0.695 local terms energy: -131.208472 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -35.593 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: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -502.798543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.798543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.266311 (E_RNA) where: Base-Base interactions energy: -366.180 where: short stacking energy: -129.927 Base-Backbone interact. energy: 1.812 local terms energy: -139.898169 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -38.991 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -458.709221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.709221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.271298 (E_RNA) where: Base-Base interactions energy: -332.329 where: short stacking energy: -114.181 Base-Backbone interact. energy: 2.218 local terms energy: -132.879070 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -605.588456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.588456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.807604 (E_RNA) where: Base-Base interactions energy: -431.481 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.000 local terms energy: -174.325939 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -584.559012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.559012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.677020 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.001 local terms energy: -164.849200 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -577.508153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.508153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.787308 (E_RNA) where: Base-Base interactions energy: -416.329 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.124 local terms energy: -161.334367 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -565.322771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.322771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.642341 (E_RNA) where: Base-Base interactions energy: -410.567 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.002 local terms energy: -155.073296 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -565.712089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.712089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.795765 (E_RNA) where: Base-Base interactions energy: -412.222 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.010 local terms energy: -153.838067 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -524.646126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.646126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.184957 (E_RNA) where: Base-Base interactions energy: -394.091 where: short stacking energy: -146.586 Base-Backbone interact. energy: 0.584 local terms energy: -131.677923 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -557.183886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.183886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.402068 (E_RNA) where: Base-Base interactions energy: -401.437 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.004 local terms energy: -155.961330 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -496.700529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.700529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.206047 (E_RNA) where: Base-Base interactions energy: -370.231 where: short stacking energy: -138.809 Base-Backbone interact. energy: 2.993 local terms energy: -130.967891 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -40.583 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: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -490.216308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.216308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.308585 (E_RNA) where: Base-Base interactions energy: -359.978 where: short stacking energy: -128.363 Base-Backbone interact. energy: -0.052 local terms energy: -131.278064 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -473.264511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.264511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.404110 (E_RNA) where: Base-Base interactions energy: -349.140 where: short stacking energy: -120.588 Base-Backbone interact. energy: 0.845 local terms energy: -128.109263 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -597.619697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.619697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.913334 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.000 local terms energy: -172.632070 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -594.084307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.084307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.226810 (E_RNA) where: Base-Base interactions energy: -435.064 where: short stacking energy: -168.549 Base-Backbone interact. energy: 0.016 local terms energy: -160.329380 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -583.144450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.284386 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.042 local terms energy: -160.074268 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -568.866747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.866747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.039051 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.002 local terms energy: -155.741001 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -568.603479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.759301 (E_RNA) where: Base-Base interactions energy: -417.200 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.007 local terms energy: -151.552298 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -562.349392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.349392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483734 (E_RNA) where: Base-Base interactions energy: -410.621 where: short stacking energy: -156.750 Base-Backbone interact. energy: 0.543 local terms energy: -152.405287 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -519.545060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.545060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.322810 (E_RNA) where: Base-Base interactions energy: -380.619 where: short stacking energy: -141.584 Base-Backbone interact. energy: 5.198 local terms energy: -144.901708 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -41.354 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: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -510.223300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.223300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.626882 (E_RNA) where: Base-Base interactions energy: -376.030 where: short stacking energy: -140.509 Base-Backbone interact. energy: -1.402 local terms energy: -135.195045 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -491.733497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.733497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.975815 (E_RNA) where: Base-Base interactions energy: -349.564 where: short stacking energy: -120.962 Base-Backbone interact. energy: -0.471 local terms energy: -141.940883 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -462.650355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.650355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.973287 (E_RNA) where: Base-Base interactions energy: -338.919 where: short stacking energy: -125.630 Base-Backbone interact. energy: 5.802 local terms energy: -133.857061 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -34.366 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: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -586.876402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.876402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985067 (E_RNA) where: Base-Base interactions energy: -427.618 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.001 local terms energy: -161.217055 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -587.751600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.751600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.276249 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.000 local terms energy: -161.221569 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -48.902 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: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -576.395342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.395342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.773780 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.001 local terms energy: -158.342740 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -571.360564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.360564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.730337 (E_RNA) where: Base-Base interactions energy: -425.972 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.001 local terms energy: -145.757791 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -562.348963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.348963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.723467 (E_RNA) where: Base-Base interactions energy: -416.345 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.003 local terms energy: -146.374896 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -560.468491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.468491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.625850 (E_RNA) where: Base-Base interactions energy: -411.966 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.042 local terms energy: -148.618024 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -502.520815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.520815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.777380 (E_RNA) where: Base-Base interactions energy: -383.147 where: short stacking energy: -136.232 Base-Backbone interact. energy: -0.487 local terms energy: -119.143074 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -33.295 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: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -520.097686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.097686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913343 (E_RNA) where: Base-Base interactions energy: -390.150 where: short stacking energy: -142.767 Base-Backbone interact. energy: 1.898 local terms energy: -132.661098 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -473.494099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.494099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.089859 (E_RNA) where: Base-Base interactions energy: -360.152 where: short stacking energy: -123.945 Base-Backbone interact. energy: 0.533 local terms energy: -117.470713 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 3.596 (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: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -480.315976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.315976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.418792 (E_RNA) where: Base-Base interactions energy: -350.263 where: short stacking energy: -122.590 Base-Backbone interact. energy: -1.534 local terms energy: -132.621596 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -592.977074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.977074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.443239 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.001 local terms energy: -165.693490 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -584.643011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.643011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.621756 (E_RNA) where: Base-Base interactions energy: -426.936 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.001 local terms energy: -158.684650 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -584.432110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.432110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646547 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.002 local terms energy: -157.002902 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -571.032686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.032686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.289926 (E_RNA) where: Base-Base interactions energy: -425.829 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.215 local terms energy: -145.245372 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -48.342 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: 289 Temperature: 1.100000 Total energy: -566.965940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.965940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.087398 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.000 local terms energy: -163.759848 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.864 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -568.157161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.157161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.361496 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -151.865 Base-Backbone interact. energy: -0.007 local terms energy: -157.633065 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -497.672325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.672325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.803628 (E_RNA) where: Base-Base interactions energy: -367.990 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.108 local terms energy: -133.704874 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 4.131 (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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -486.090648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.090648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.000525 (E_RNA) where: Base-Base interactions energy: -357.367 where: short stacking energy: -129.307 Base-Backbone interact. energy: 0.058 local terms energy: -130.691750 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -488.542583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.542583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.213199 (E_RNA) where: Base-Base interactions energy: -358.844 where: short stacking energy: -132.322 Base-Backbone interact. energy: 4.667 local terms energy: -138.035919 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -486.806732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.806732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.440639 (E_RNA) where: Base-Base interactions energy: -358.207 where: short stacking energy: -126.505 Base-Backbone interact. energy: 2.218 local terms energy: -131.451984 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -602.124219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.124219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.476001 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.001 local terms energy: -168.554709 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -52.629 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -583.726082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.726082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.913974 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.033 local terms energy: -158.995512 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -581.063628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.063628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207625 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.042 local terms energy: -154.824249 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -48.710 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: 290 Temperature: 1.050000 Total energy: -580.960669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.960669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.601199 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.239 local terms energy: -157.283168 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -569.264643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.264643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.613410 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.003 local terms energy: -160.367754 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -567.569091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.569091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.972234 (E_RNA) where: Base-Base interactions energy: -416.353 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.001 local terms energy: -151.618525 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.399 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -482.440974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.440974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.981544 (E_RNA) where: Base-Base interactions energy: -358.583 where: short stacking energy: -127.947 Base-Backbone interact. energy: 0.347 local terms energy: -124.745485 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -488.199141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.199141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.437935 (E_RNA) where: Base-Base interactions energy: -370.170 where: short stacking energy: -133.078 Base-Backbone interact. energy: 1.414 local terms energy: -123.682210 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -494.066140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.066140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.813831 (E_RNA) where: Base-Base interactions energy: -367.113 where: short stacking energy: -130.587 Base-Backbone interact. energy: -1.238 local terms energy: -126.463393 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -485.616798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.616798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.917883 (E_RNA) where: Base-Base interactions energy: -359.925 where: short stacking energy: -126.995 Base-Backbone interact. energy: -0.901 local terms energy: -126.091798 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -594.052719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.052719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.308404 (E_RNA) where: Base-Base interactions energy: -427.196 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.002 local terms energy: -167.314832 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -592.445305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.445305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.655104 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.000 local terms energy: -164.711186 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -571.316444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.316444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.747699 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.075 local terms energy: -159.602052 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -571.962322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.635208 (E_RNA) where: Base-Base interactions energy: -414.732 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.158 local terms energy: -157.744920 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -561.982381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.982381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.476811 (E_RNA) where: Base-Base interactions energy: -412.365 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.000 local terms energy: -150.111283 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -564.677070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.677070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.095021 (E_RNA) where: Base-Base interactions energy: -414.332 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.029 local terms energy: -150.734312 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -494.383557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.383557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.993783 (E_RNA) where: Base-Base interactions energy: -358.112 where: short stacking energy: -128.793 Base-Backbone interact. energy: -0.231 local terms energy: -137.875199 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -490.835050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.835050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.599479 (E_RNA) where: Base-Base interactions energy: -356.253 where: short stacking energy: -127.068 Base-Backbone interact. energy: 0.074 local terms energy: -138.420504 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 3.764 (S_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: 291 Temperature: 1.300000 Total energy: -499.388851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.388851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.017094 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -124.151 Base-Backbone interact. energy: -1.478 local terms energy: -136.667092 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -466.607589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.607589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.340922 (E_RNA) where: Base-Base interactions energy: -352.075 where: short stacking energy: -128.311 Base-Backbone interact. energy: 0.541 local terms energy: -116.807225 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -39.900 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: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -594.017854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.017854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.110825 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.401 local terms energy: -167.373493 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -595.520028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.520028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.880822 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.004 local terms energy: -169.041285 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -584.715742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.715742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.176173 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.013 local terms energy: -158.182939 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -50.529 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: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -570.436600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.436600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.669842 (E_RNA) where: Base-Base interactions energy: -415.459 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.001 local terms energy: -155.210391 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -571.133490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.133490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280575 (E_RNA) where: Base-Base interactions energy: -424.025 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.001 local terms energy: -147.254546 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -551.624277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.624277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.048654 (E_RNA) where: Base-Base interactions energy: -403.774 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.043 local terms energy: -148.231526 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -497.608805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.608805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.213793 (E_RNA) where: Base-Base interactions energy: -370.702 where: short stacking energy: -138.726 Base-Backbone interact. energy: -0.731 local terms energy: -127.781099 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -36.305 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: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -490.890860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.890860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.973807 (E_RNA) where: Base-Base interactions energy: -367.208 where: short stacking energy: -133.430 Base-Backbone interact. energy: 1.042 local terms energy: -129.807624 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -497.681113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.681113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.684406 (E_RNA) where: Base-Base interactions energy: -368.174 where: short stacking energy: -132.686 Base-Backbone interact. energy: -1.953 local terms energy: -129.557152 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -492.529489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.529489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.224993 (E_RNA) where: Base-Base interactions energy: -361.622 where: short stacking energy: -142.781 Base-Backbone interact. energy: 1.643 local terms energy: -133.245972 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -596.906653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.086307 (E_RNA) where: Base-Base interactions energy: -434.886 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.001 local terms energy: -162.199649 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -585.491461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.491461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.905817 (E_RNA) where: Base-Base interactions energy: -419.943 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.005 local terms energy: -165.957090 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -48.908 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: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -584.374902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.374902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637540 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.001 local terms energy: -162.707258 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -586.013536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.013536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190568 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.283 local terms energy: -162.391972 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -568.860929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.860929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204816 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.002 local terms energy: -154.284083 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -515.187597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.187597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.938195 (E_RNA) where: Base-Base interactions energy: -385.224 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.218 local terms energy: -130.496931 where: bonds (distance) C4'-P energy: -7.897 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -39.964 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: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -565.155561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.155561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.227309 (E_RNA) where: Base-Base interactions energy: -408.834 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.001 local terms energy: -156.392407 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -494.038001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.038001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.583422 (E_RNA) where: Base-Base interactions energy: -359.134 where: short stacking energy: -128.960 Base-Backbone interact. energy: -0.708 local terms energy: -135.741806 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -39.173 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -487.598861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.598861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.536734 (E_RNA) where: Base-Base interactions energy: -361.900 where: short stacking energy: -127.502 Base-Backbone interact. energy: 1.597 local terms energy: -131.233689 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -36.308 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -488.183141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.183141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.533166 (E_RNA) where: Base-Base interactions energy: -363.824 where: short stacking energy: -136.035 Base-Backbone interact. energy: -1.118 local terms energy: -125.591046 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -590.137076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.137076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.278069 (E_RNA) where: Base-Base interactions energy: -430.190 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.042 local terms energy: -160.046387 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -586.990537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.990537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.132512 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.000 local terms energy: -162.707004 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -586.775443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.775443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.924961 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.000 local terms energy: -160.540125 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -570.700293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.969664 (E_RNA) where: Base-Base interactions energy: -413.028 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.000 local terms energy: -157.941021 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -566.183316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.183316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.437112 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.002 local terms energy: -144.528564 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -517.903551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.903551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.576817 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -140.720 Base-Backbone interact. energy: 1.651 local terms energy: -131.613026 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -554.180458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.180458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.311949 (E_RNA) where: Base-Base interactions energy: -402.064 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.000 local terms energy: -152.247409 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -505.031265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.031265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.464708 (E_RNA) where: Base-Base interactions energy: -381.977 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.853 local terms energy: -126.634160 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -496.005700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.005700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.893956 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -138.411 Base-Backbone interact. energy: 0.385 local terms energy: -122.383306 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -478.489185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.489185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.814884 (E_RNA) where: Base-Base interactions energy: -361.466 where: short stacking energy: -131.477 Base-Backbone interact. energy: -1.323 local terms energy: -117.025685 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -37.837 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: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -591.147982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.147982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.289235 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.001 local terms energy: -162.219764 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -584.650865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.650865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.961782 (E_RNA) where: Base-Base interactions energy: -435.450 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.000 local terms energy: -149.511326 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -577.331325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.331325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792619 (E_RNA) where: Base-Base interactions energy: -417.179 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.001 local terms energy: -160.612683 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -574.189692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.189692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.301924 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.123 local terms energy: -154.933148 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -564.080206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.080206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.936779 (E_RNA) where: Base-Base interactions energy: -406.755 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.002 local terms energy: -158.238209 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -567.131118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.131118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.415626 (E_RNA) where: Base-Base interactions energy: -413.173 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.585 local terms energy: -153.657724 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -510.418061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.418061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.095387 (E_RNA) where: Base-Base interactions energy: -375.484 where: short stacking energy: -137.159 Base-Backbone interact. energy: -0.779 local terms energy: -134.975055 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -506.540876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.540876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.974657 (E_RNA) where: Base-Base interactions energy: -371.853 where: short stacking energy: -131.965 Base-Backbone interact. energy: 3.735 local terms energy: -138.856710 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -41.366 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: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -481.013136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.218954 (E_RNA) where: Base-Base interactions energy: -354.856 where: short stacking energy: -120.907 Base-Backbone interact. energy: -0.783 local terms energy: -126.579534 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -37.024 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -482.408381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.408381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.676391 (E_RNA) where: Base-Base interactions energy: -365.977 where: short stacking energy: -129.724 Base-Backbone interact. energy: 1.129 local terms energy: -118.828469 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -37.237 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: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -589.719827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.848522 (E_RNA) where: Base-Base interactions energy: -427.790 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.001 local terms energy: -162.056904 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -596.512795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.512795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.870919 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.122 local terms energy: -169.562712 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -584.043083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.043083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.167849 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.003 local terms energy: -159.830757 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -569.857225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.857225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.043149 (E_RNA) where: Base-Base interactions energy: -415.645 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.030 local terms energy: -154.368040 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -573.261285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.261285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.566711 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.001 local terms energy: -160.303715 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -564.933128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.933128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.123044 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.001 local terms energy: -154.748428 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -485.013495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.013495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.067451 (E_RNA) where: Base-Base interactions energy: -357.299 where: short stacking energy: -127.262 Base-Backbone interact. energy: -0.438 local terms energy: -128.330394 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -36.526 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: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -502.805283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.805283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.309082 (E_RNA) where: Base-Base interactions energy: -376.187 where: short stacking energy: -138.300 Base-Backbone interact. energy: 2.953 local terms energy: -132.075479 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -40.153 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -506.053436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.053436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.374975 (E_RNA) where: Base-Base interactions energy: -381.989 where: short stacking energy: -138.592 Base-Backbone interact. energy: -1.131 local terms energy: -123.254721 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -482.378252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.378252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.116261 (E_RNA) where: Base-Base interactions energy: -354.437 where: short stacking energy: -125.884 Base-Backbone interact. energy: -0.236 local terms energy: -130.442989 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 2.738 (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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -595.448930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.448930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.530565 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.041 local terms energy: -159.670454 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -591.453704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.453704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.672848 (E_RNA) where: Base-Base interactions energy: -420.292 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.042 local terms energy: -171.711252 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -578.744907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.744907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.044477 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.006 local terms energy: -151.841591 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -580.099596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.344413 (E_RNA) where: Base-Base interactions energy: -422.225 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.001 local terms energy: -158.117968 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -570.822708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.975967 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.001 local terms energy: -161.197560 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -554.321980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.321980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.607922 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.131 local terms energy: -153.232960 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -496.959397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.959397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.928449 (E_RNA) where: Base-Base interactions energy: -379.309 where: short stacking energy: -140.548 Base-Backbone interact. energy: 0.768 local terms energy: -119.387727 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -38.697 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: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -490.837203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.837203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.866778 (E_RNA) where: Base-Base interactions energy: -361.186 where: short stacking energy: -135.536 Base-Backbone interact. energy: 0.329 local terms energy: -136.009716 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -499.364294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.364294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.227428 (E_RNA) where: Base-Base interactions energy: -368.236 where: short stacking energy: -134.357 Base-Backbone interact. energy: 0.865 local terms energy: -132.856432 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -42.152 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: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -480.682372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.682372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.651557 (E_RNA) where: Base-Base interactions energy: -351.830 where: short stacking energy: -125.454 Base-Backbone interact. energy: -1.555 local terms energy: -128.266040 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -40.582 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: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -592.048951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.048951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.480355 (E_RNA) where: Base-Base interactions energy: -426.478 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.238 local terms energy: -165.763578 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -592.626836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.626836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.122253 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.002 local terms energy: -171.582640 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -583.555972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.899294 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.220 local terms energy: -161.807796 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -572.565262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.565262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.177244 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.001 local terms energy: -154.804551 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -569.892540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.892540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.074516 (E_RNA) where: Base-Base interactions energy: -404.684 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.122 local terms energy: -165.268851 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -49.857 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: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -568.648751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.648751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.713874 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.001 local terms energy: -155.509626 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -496.585946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.585946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.951091 (E_RNA) where: Base-Base interactions energy: -364.143 where: short stacking energy: -136.474 Base-Backbone interact. energy: -2.302 local terms energy: -131.506108 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -502.844334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.844334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.330184 (E_RNA) where: Base-Base interactions energy: -374.000 where: short stacking energy: -133.113 Base-Backbone interact. energy: -0.574 local terms energy: -129.755526 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -38.471 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: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -485.548210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.548210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.253986 (E_RNA) where: Base-Base interactions energy: -366.734 where: short stacking energy: -134.422 Base-Backbone interact. energy: -0.521 local terms energy: -118.998534 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -37.446 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: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -480.235331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.235331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.985461 (E_RNA) where: Base-Base interactions energy: -367.455 where: short stacking energy: -130.684 Base-Backbone interact. energy: 3.387 local terms energy: -120.917883 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 4.750 (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: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -596.560461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.560461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.705351 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.001 local terms energy: -165.205220 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -591.238559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.238559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.610493 (E_RNA) where: Base-Base interactions energy: -429.181 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.000 local terms energy: -162.429198 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -588.609551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.609551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017778 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.000 local terms energy: -159.701360 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -576.801262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.117837 (E_RNA) where: Base-Base interactions energy: -419.442 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.004 local terms energy: -157.671953 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.731 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: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -569.965816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.965816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.265050 (E_RNA) where: Base-Base interactions energy: -411.490 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.478 local terms energy: -158.297247 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -569.512686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.512686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.034602 (E_RNA) where: Base-Base interactions energy: -414.819 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.000 local terms energy: -155.215617 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -507.089369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.089369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.490278 (E_RNA) where: Base-Base interactions energy: -369.611 where: short stacking energy: -131.674 Base-Backbone interact. energy: -0.404 local terms energy: -137.475736 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -40.382 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -497.170352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.170352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.984816 (E_RNA) where: Base-Base interactions energy: -359.050 where: short stacking energy: -127.983 Base-Backbone interact. energy: 0.065 local terms energy: -140.999632 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -490.009090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.009090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.888325 (E_RNA) where: Base-Base interactions energy: -360.129 where: short stacking energy: -132.887 Base-Backbone interact. energy: -1.863 local terms energy: -132.896261 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 4.879 (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: 299 Temperature: 1.350000 Total energy: -481.181809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.181809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.772017 (E_RNA) where: Base-Base interactions energy: -362.924 where: short stacking energy: -132.009 Base-Backbone interact. energy: 3.160 local terms energy: -122.007744 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -36.958 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: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -592.534191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.534191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.764512 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.000 local terms energy: -162.239460 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -583.579423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.579423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.824690 (E_RNA) where: Base-Base interactions energy: -424.903 where: short stacking energy: -163.126 Base-Backbone interact. energy: -0.631 local terms energy: -158.290952 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -582.259371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.259371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.716745 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.005 local terms energy: -160.624086 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -576.166687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.166687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.269866 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.280 local terms energy: -154.971539 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -563.879162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.879162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.134722 (E_RNA) where: Base-Base interactions energy: -412.072 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.007 local terms energy: -152.055706 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -558.196089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.196089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.547820 (E_RNA) where: Base-Base interactions energy: -406.061 where: short stacking energy: -149.519 Base-Backbone interact. energy: -0.001 local terms energy: -152.485820 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -508.950911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.950911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.859031 (E_RNA) where: Base-Base interactions energy: -370.893 where: short stacking energy: -134.447 Base-Backbone interact. energy: 0.712 local terms energy: -141.678849 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -508.706068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.706068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.858118 (E_RNA) where: Base-Base interactions energy: -365.611 where: short stacking energy: -136.370 Base-Backbone interact. energy: 1.470 local terms energy: -145.717235 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -39.327 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: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -491.231641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.231641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.152968 (E_RNA) where: Base-Base interactions energy: -370.244 where: short stacking energy: -125.470 Base-Backbone interact. energy: -0.012 local terms energy: -121.896600 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -40.199 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: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -462.499150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.499150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.119214 (E_RNA) where: Base-Base interactions energy: -348.629 where: short stacking energy: -125.686 Base-Backbone interact. energy: -0.279 local terms energy: -117.211730 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -604.292554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.292554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.558714 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.000 local terms energy: -167.745162 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -52.098 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: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -594.015635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.015635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043408 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.000 local terms energy: -161.721323 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -587.202579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.202579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420925 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.211 local terms energy: -161.675709 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -572.157029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.157029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.601643 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.017 local terms energy: -156.892013 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -571.491968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.491968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.032331 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.000 local terms energy: -157.441313 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -557.629190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.947698 (E_RNA) where: Base-Base interactions energy: -404.088 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.219 local terms energy: -153.640669 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -47.450 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: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -508.138539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.138539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.724273 (E_RNA) where: Base-Base interactions energy: -372.332 where: short stacking energy: -131.572 Base-Backbone interact. energy: 3.526 local terms energy: -140.917640 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -39.615 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: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -507.687770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.687770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.626510 (E_RNA) where: Base-Base interactions energy: -373.875 where: short stacking energy: -139.702 Base-Backbone interact. energy: 1.631 local terms energy: -139.383116 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -498.026700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.026700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.093911 (E_RNA) where: Base-Base interactions energy: -374.024 where: short stacking energy: -129.557 Base-Backbone interact. energy: 0.564 local terms energy: -126.633463 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -37.593 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: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -476.825200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.825200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.893026 (E_RNA) where: Base-Base interactions energy: -354.076 where: short stacking energy: -130.709 Base-Backbone interact. energy: 1.407 local terms energy: -126.223968 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -39.307 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -594.817497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.817497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.077742 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.000 local terms energy: -172.158315 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -587.283990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.979755 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.000 local terms energy: -160.892910 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -581.712233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.712233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234777 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.005 local terms energy: -159.495998 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.801 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: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -568.316953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.316953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.733624 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.170 local terms energy: -148.150843 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -570.445808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.445808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.940931 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.001 local terms energy: -151.593380 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.393 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -559.845873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.324229 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.001 local terms energy: -149.071266 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -48.767 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -517.211269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.211269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.430150 (E_RNA) where: Base-Base interactions energy: -380.254 where: short stacking energy: -133.954 Base-Backbone interact. energy: 1.156 local terms energy: -140.332353 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -38.651 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: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -504.385316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.385316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.355874 (E_RNA) where: Base-Base interactions energy: -375.744 where: short stacking energy: -144.021 Base-Backbone interact. energy: 0.720 local terms energy: -131.331909 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -36.163 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: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -490.592844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.592844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.248555 (E_RNA) where: Base-Base interactions energy: -351.295 where: short stacking energy: -127.203 Base-Backbone interact. energy: -0.319 local terms energy: -142.633677 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -490.776137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.776137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.690638 (E_RNA) where: Base-Base interactions energy: -376.961 where: short stacking energy: -134.689 Base-Backbone interact. energy: 2.083 local terms energy: -116.812587 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -595.014487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.014487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.236155 (E_RNA) where: Base-Base interactions energy: -435.929 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.001 local terms energy: -159.306542 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -588.055709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.055709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.551689 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.002 local terms energy: -168.616751 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -588.285663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.334581 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.000 local terms energy: -161.546193 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -575.590880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.167958 (E_RNA) where: Base-Base interactions energy: -413.304 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.000 local terms energy: -162.863711 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -49.769 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -574.679080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.679080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.033148 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.004 local terms energy: -163.326252 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -567.487671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.487671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727153 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.000 local terms energy: -152.841482 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -513.224474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.224474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.005543 (E_RNA) where: Base-Base interactions energy: -372.163 where: short stacking energy: -133.646 Base-Backbone interact. energy: -0.214 local terms energy: -141.628485 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -487.004930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.004930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.380451 (E_RNA) where: Base-Base interactions energy: -361.881 where: short stacking energy: -136.378 Base-Backbone interact. energy: -0.209 local terms energy: -131.290748 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -491.034988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.034988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.801434 (E_RNA) where: Base-Base interactions energy: -381.213 where: short stacking energy: -133.625 Base-Backbone interact. energy: 2.207 local terms energy: -114.795931 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -9.502 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -474.387535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.387535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.734442 (E_RNA) where: Base-Base interactions energy: -348.129 where: short stacking energy: -123.008 Base-Backbone interact. energy: -2.075 local terms energy: -128.530075 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 4.347 (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: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -597.986409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.986409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.287174 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.000 local terms energy: -181.650936 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -586.067483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.067483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.375104 (E_RNA) where: Base-Base interactions energy: -417.714 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.007 local terms energy: -168.654690 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -586.609087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.609087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.779952 (E_RNA) where: Base-Base interactions energy: -424.899 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.005 local terms energy: -161.875618 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -579.216808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.216808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.027717 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.635 local terms energy: -172.570636 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -50.443 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: 304 Temperature: 1.100000 Total energy: -577.538092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.538092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.681610 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.001 local terms energy: -158.201143 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -557.376603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.376603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.785574 (E_RNA) where: Base-Base interactions energy: -410.996 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.003 local terms energy: -146.785929 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -46.798 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: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -515.330787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.330787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.189568 (E_RNA) where: Base-Base interactions energy: -381.799 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.132 local terms energy: -134.258252 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -486.358660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.358660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.580406 (E_RNA) where: Base-Base interactions energy: -356.834 where: short stacking energy: -123.743 Base-Backbone interact. energy: -0.139 local terms energy: -131.607882 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -38.102 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: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -503.515983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.515983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.175458 (E_RNA) where: Base-Base interactions energy: -369.078 where: short stacking energy: -132.772 Base-Backbone interact. energy: 0.110 local terms energy: -135.207365 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -38.601 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: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -476.893147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.893147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.260189 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -134.671 Base-Backbone interact. energy: -0.526 local terms energy: -116.830152 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 3.367 (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: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -595.875982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.875982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.119821 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.280 local terms energy: -168.171779 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -50.436 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: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -590.638867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.638867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993107 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.001 local terms energy: -161.707787 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -574.307660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.307660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571835 (E_RNA) where: Base-Base interactions energy: -417.568 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.123 local terms energy: -156.881350 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -565.464057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.464057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.326400 (E_RNA) where: Base-Base interactions energy: -410.452 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.007 local terms energy: -155.867369 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -577.278697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.278697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.529923 (E_RNA) where: Base-Base interactions energy: -417.771 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.124 local terms energy: -159.634277 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -51.527 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -551.853554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.397694 (E_RNA) where: Base-Base interactions energy: -405.072 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.000 local terms energy: -147.325378 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -519.447881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.447881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.875469 (E_RNA) where: Base-Base interactions energy: -389.339 where: short stacking energy: -146.069 Base-Backbone interact. energy: 7.653 local terms energy: -138.189864 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -41.752 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: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -513.570274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.570274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.925891 (E_RNA) where: Base-Base interactions energy: -377.664 where: short stacking energy: -140.123 Base-Backbone interact. energy: -0.523 local terms energy: -135.738831 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -477.091025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.091025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.305290 (E_RNA) where: Base-Base interactions energy: -357.200 where: short stacking energy: -129.708 Base-Backbone interact. energy: 0.009 local terms energy: -125.113861 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -474.701260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.701260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.406398 (E_RNA) where: Base-Base interactions energy: -358.198 where: short stacking energy: -128.091 Base-Backbone interact. energy: 0.738 local terms energy: -119.945993 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -592.624930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.624930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.074830 (E_RNA) where: Base-Base interactions energy: -424.870 where: short stacking energy: -162.742 Base-Backbone interact. energy: -0.002 local terms energy: -168.203444 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -589.004265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.004265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.117272 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.593 local terms energy: -166.163241 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -573.900329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.900329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.979006 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.000 local terms energy: -153.620894 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -573.264923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.264923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.016358 (E_RNA) where: Base-Base interactions energy: -413.377 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.172 local terms energy: -160.466830 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -562.359414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.359414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.497666 (E_RNA) where: Base-Base interactions energy: -416.460 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.290 local terms energy: -145.747110 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -562.035520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.035520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.129537 (E_RNA) where: Base-Base interactions energy: -404.192 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.001 local terms energy: -157.936646 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -500.732055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.732055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.063629 (E_RNA) where: Base-Base interactions energy: -372.804 where: short stacking energy: -135.609 Base-Backbone interact. energy: 0.995 local terms energy: -130.254634 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -38.004 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: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -497.809916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.809916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.421972 (E_RNA) where: Base-Base interactions energy: -379.184 where: short stacking energy: -134.414 Base-Backbone interact. energy: 2.833 local terms energy: -124.070831 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -483.848251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.848251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.749439 (E_RNA) where: Base-Base interactions energy: -351.819 where: short stacking energy: -128.914 Base-Backbone interact. energy: -0.245 local terms energy: -133.684882 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -35.373 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: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -467.281207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.281207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.130689 (E_RNA) where: Base-Base interactions energy: -341.405 where: short stacking energy: -123.958 Base-Backbone interact. energy: -0.477 local terms energy: -128.248539 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -594.005066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.005066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357463 (E_RNA) where: Base-Base interactions energy: -433.200 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.454 local terms energy: -160.703430 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -585.588948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.588948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.712926 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.001 local terms energy: -156.807064 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -579.276601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.276601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522849 (E_RNA) where: Base-Base interactions energy: -426.395 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.001 local terms energy: -153.127628 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -581.948173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.948173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.221330 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.123 local terms energy: -155.668409 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -567.400885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.400885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.821510 (E_RNA) where: Base-Base interactions energy: -421.459 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.003 local terms energy: -146.359105 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -568.628312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.628312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875785 (E_RNA) where: Base-Base interactions energy: -403.998 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.001 local terms energy: -164.877344 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -506.095840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.095840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.737678 (E_RNA) where: Base-Base interactions energy: -387.017 where: short stacking energy: -141.608 Base-Backbone interact. energy: 0.671 local terms energy: -120.391149 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -39.200 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: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -497.853083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.853083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.190497 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -130.951 Base-Backbone interact. energy: 0.411 local terms energy: -123.511516 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -478.990473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.990473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.555940 (E_RNA) where: Base-Base interactions energy: -345.022 where: short stacking energy: -125.605 Base-Backbone interact. energy: -0.968 local terms energy: -136.565348 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 3.565 (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: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -447.222158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.222158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.881400 (E_RNA) where: Base-Base interactions energy: -345.168 where: short stacking energy: -124.801 Base-Backbone interact. energy: -0.770 local terms energy: -105.943745 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -598.666564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.905140 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -162.708 Base-Backbone interact. energy: -0.002 local terms energy: -169.488035 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -587.469923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.469923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.821846 (E_RNA) where: Base-Base interactions energy: -424.973 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.001 local terms energy: -162.847566 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -586.822466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.822466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.012968 (E_RNA) where: Base-Base interactions energy: -424.915 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.001 local terms energy: -162.096489 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -574.523434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.730019 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.238 local terms energy: -151.821883 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -562.971174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.971174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.183963 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.002 local terms energy: -138.909906 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -562.562458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.562458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.493719 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.156 local terms energy: -157.268928 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -50.103 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -498.840180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.840180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.808927 (E_RNA) where: Base-Base interactions energy: -363.532 where: short stacking energy: -137.191 Base-Backbone interact. energy: 0.734 local terms energy: -137.011148 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -38.013 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: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -506.383323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.383323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.645520 (E_RNA) where: Base-Base interactions energy: -377.238 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.512 local terms energy: -129.895337 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -40.289 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: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -473.720870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.720870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.189643 (E_RNA) where: Base-Base interactions energy: -344.983 where: short stacking energy: -122.935 Base-Backbone interact. energy: -0.686 local terms energy: -131.520560 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -461.966738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.966738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.556994 (E_RNA) where: Base-Base interactions energy: -334.789 where: short stacking energy: -113.784 Base-Backbone interact. energy: 0.482 local terms energy: -129.249890 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -594.370893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.370893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.633861 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.004 local terms energy: -166.862866 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -594.191624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.191624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.359975 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.001 local terms energy: -164.880850 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -582.878841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.878841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.209781 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.240 local terms energy: -166.220514 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -578.603869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.603869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.944917 (E_RNA) where: Base-Base interactions energy: -411.359 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.175 local terms energy: -167.410407 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -572.825041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.825041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.214329 (E_RNA) where: Base-Base interactions energy: -413.298 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.000 local terms energy: -159.916442 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -557.622709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.622709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.897796 (E_RNA) where: Base-Base interactions energy: -403.902 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.001 local terms energy: -153.994575 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -510.246473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.246473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.803326 (E_RNA) where: Base-Base interactions energy: -386.241 where: short stacking energy: -137.281 Base-Backbone interact. energy: 1.746 local terms energy: -126.308776 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -504.574416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.574416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.207840 (E_RNA) where: Base-Base interactions energy: -375.501 where: short stacking energy: -138.102 Base-Backbone interact. energy: -0.875 local terms energy: -129.831961 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -42.306 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -492.388608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.388608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.453282 (E_RNA) where: Base-Base interactions energy: -363.758 where: short stacking energy: -135.305 Base-Backbone interact. energy: 0.554 local terms energy: -130.248414 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -41.732 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -459.081444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.081444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.733679 (E_RNA) where: Base-Base interactions energy: -345.227 where: short stacking energy: -121.685 Base-Backbone interact. energy: 1.498 local terms energy: -116.785050 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -589.342242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.342242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.417566 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.002 local terms energy: -161.840855 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -590.100569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.100569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.629578 (E_RNA) where: Base-Base interactions energy: -418.378 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.007 local terms energy: -172.244418 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -50.373 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: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -576.845073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.845073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.152807 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.001 local terms energy: -156.238727 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -51.678 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: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -574.634066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.634066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.687095 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.001 local terms energy: -154.503288 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -570.749702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.749702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.214977 (E_RNA) where: Base-Base interactions energy: -420.925 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.631 local terms energy: -149.658706 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -566.421681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.421681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.786090 (E_RNA) where: Base-Base interactions energy: -415.643 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.000 local terms energy: -151.142278 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -47.734 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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -492.353180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.353180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.678683 (E_RNA) where: Base-Base interactions energy: -357.651 where: short stacking energy: -125.319 Base-Backbone interact. energy: 0.307 local terms energy: -138.334765 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -503.327056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.327056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.028058 (E_RNA) where: Base-Base interactions energy: -385.017 where: short stacking energy: -138.331 Base-Backbone interact. energy: -0.425 local terms energy: -118.586067 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -494.904283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.904283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.742886 (E_RNA) where: Base-Base interactions energy: -363.127 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.187 local terms energy: -138.429270 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -480.868887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.868887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.178019 (E_RNA) where: Base-Base interactions energy: -358.299 where: short stacking energy: -138.677 Base-Backbone interact. energy: 0.231 local terms energy: -126.109748 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -592.622044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.622044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.003643 (E_RNA) where: Base-Base interactions energy: -423.563 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.000 local terms energy: -169.440038 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -584.496399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.496399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812215 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.002 local terms energy: -158.022815 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -580.464964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.464964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492894 (E_RNA) where: Base-Base interactions energy: -424.216 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.042 local terms energy: -156.234940 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -567.086648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.086648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.354369 (E_RNA) where: Base-Base interactions energy: -415.453 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.001 local terms energy: -151.900332 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -567.821482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.821482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.916878 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.001 local terms energy: -151.897551 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -567.141745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.141745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.029270 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.005 local terms energy: -156.000001 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -491.455991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.455991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.306150 (E_RNA) where: Base-Base interactions energy: -370.944 where: short stacking energy: -131.184 Base-Backbone interact. energy: -0.562 local terms energy: -120.800598 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -39.439 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: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -497.341406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.341406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.123186 (E_RNA) where: Base-Base interactions energy: -366.802 where: short stacking energy: -130.905 Base-Backbone interact. energy: -0.972 local terms energy: -130.436381 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -503.501246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.501246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.475718 (E_RNA) where: Base-Base interactions energy: -375.703 where: short stacking energy: -139.719 Base-Backbone interact. energy: 3.201 local terms energy: -131.973329 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -41.417 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: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -466.772106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.772106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.142950 (E_RNA) where: Base-Base interactions energy: -341.240 where: short stacking energy: -120.372 Base-Backbone interact. energy: -0.321 local terms energy: -130.581896 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -589.615266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.615266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.727870 (E_RNA) where: Base-Base interactions energy: -423.287 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.001 local terms energy: -166.439983 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -586.579018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.579018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.955396 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.005 local terms energy: -158.425629 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -582.761788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.886267 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.743 local terms energy: -164.299408 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -564.177785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.177785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.496137 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.004 local terms energy: -153.807929 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -563.177731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.177731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.539497 (E_RNA) where: Base-Base interactions energy: -401.828 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.001 local terms energy: -161.710637 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -50.651 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -562.849743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.110223 (E_RNA) where: Base-Base interactions energy: -414.808 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.004 local terms energy: -148.298532 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -505.451285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.451285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.407212 (E_RNA) where: Base-Base interactions energy: -367.628 where: short stacking energy: -143.058 Base-Backbone interact. energy: 2.927 local terms energy: -143.233564 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -483.753876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.753876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.952668 (E_RNA) where: Base-Base interactions energy: -363.426 where: short stacking energy: -130.549 Base-Backbone interact. energy: -0.037 local terms energy: -123.489768 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -476.196976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.196976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.069251 (E_RNA) where: Base-Base interactions energy: -365.104 where: short stacking energy: -134.400 Base-Backbone interact. energy: -1.150 local terms energy: -113.815046 where: bonds (distance) C4'-P energy: -8.065 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -456.875708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.875708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.435797 (E_RNA) where: Base-Base interactions energy: -332.319 where: short stacking energy: -111.163 Base-Backbone interact. energy: -0.456 local terms energy: -127.660770 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 3.560 (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: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -592.148611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.148611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.245751 (E_RNA) where: Base-Base interactions energy: -429.876 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.001 local terms energy: -162.367949 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -594.906214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.906214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.175967 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.002 local terms energy: -175.344981 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -577.396316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.396316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.598179 (E_RNA) where: Base-Base interactions energy: -417.760 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.018 local terms energy: -159.820246 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -566.904193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.904193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.193023 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.001 local terms energy: -152.133897 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -566.008771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.008771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.308357 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.001 local terms energy: -160.606572 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -561.195985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.195985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.377938 (E_RNA) where: Base-Base interactions energy: -410.192 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.002 local terms energy: -151.183533 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -523.710903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.710903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.080724 (E_RNA) where: Base-Base interactions energy: -385.000 where: short stacking energy: -142.978 Base-Backbone interact. energy: 0.470 local terms energy: -139.550946 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -506.322597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.322597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.120563 (E_RNA) where: Base-Base interactions energy: -384.730 where: short stacking energy: -135.512 Base-Backbone interact. energy: -2.145 local terms energy: -120.245852 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -34.490 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: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -492.169418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.169418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.080324 (E_RNA) where: Base-Base interactions energy: -363.520 where: short stacking energy: -133.113 Base-Backbone interact. energy: -0.867 local terms energy: -129.693233 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -459.224974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.224974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.203542 (E_RNA) where: Base-Base interactions energy: -345.149 where: short stacking energy: -120.763 Base-Backbone interact. energy: 0.428 local terms energy: -121.482563 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 6.979 (S_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: 314 Temperature: 0.900000 Total energy: -587.921717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.921717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.228157 (E_RNA) where: Base-Base interactions energy: -421.771 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.004 local terms energy: -166.452460 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -52.245 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: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -577.465811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.465811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.035848 (E_RNA) where: Base-Base interactions energy: -416.064 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.041 local terms energy: -162.258764 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -578.643829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.643829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.813102 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -152.029 Base-Backbone interact. energy: -0.280 local terms energy: -162.245227 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -577.140763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.140763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646926 (E_RNA) where: Base-Base interactions energy: -411.994 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.002 local terms energy: -165.650969 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -569.534423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.534423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.733961 (E_RNA) where: Base-Base interactions energy: -410.467 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.247 local terms energy: -159.020530 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -556.288665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.288665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.876252 (E_RNA) where: Base-Base interactions energy: -399.966 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.645 local terms energy: -156.265234 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -525.068329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.068329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.824499 (E_RNA) where: Base-Base interactions energy: -380.289 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.843 local terms energy: -144.693374 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -497.626082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.626082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.045653 (E_RNA) where: Base-Base interactions energy: -368.053 where: short stacking energy: -139.307 Base-Backbone interact. energy: -0.902 local terms energy: -129.090973 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -497.797876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.797876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.506807 (E_RNA) where: Base-Base interactions energy: -366.314 where: short stacking energy: -132.646 Base-Backbone interact. energy: 1.475 local terms energy: -134.668606 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -40.730 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: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -488.993213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.993213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.349282 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -132.910 Base-Backbone interact. energy: 0.868 local terms energy: -120.208303 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -38.159 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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -593.472885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.472885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.690594 (E_RNA) where: Base-Base interactions energy: -432.751 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.001 local terms energy: -160.937775 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -579.865766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.865766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.154820 (E_RNA) where: Base-Base interactions energy: -420.476 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.042 local terms energy: -159.636378 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -578.190024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.190024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.395444 (E_RNA) where: Base-Base interactions energy: -413.267 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.127 local terms energy: -165.057601 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -583.837038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.837038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.046498 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.124 local terms energy: -166.495346 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -557.415392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.415392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.568222 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.001 local terms energy: -154.139694 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -558.232933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.232933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.318355 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.002 local terms energy: -142.873125 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -507.327506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.327506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.791842 (E_RNA) where: Base-Base interactions energy: -373.968 where: short stacking energy: -132.802 Base-Backbone interact. energy: -0.899 local terms energy: -132.924691 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -37.885 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: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -500.457891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.457891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.005175 (E_RNA) where: Base-Base interactions energy: -370.297 where: short stacking energy: -138.198 Base-Backbone interact. energy: -1.140 local terms energy: -130.567812 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -38.687 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -478.480532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.480532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.016316 (E_RNA) where: Base-Base interactions energy: -346.007 where: short stacking energy: -125.826 Base-Backbone interact. energy: -0.091 local terms energy: -133.918048 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -37.858 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: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -486.248341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.248341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.668485 (E_RNA) where: Base-Base interactions energy: -352.510 where: short stacking energy: -132.437 Base-Backbone interact. energy: -1.221 local terms energy: -133.937716 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -36.074 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: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -591.628049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.628049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.144833 (E_RNA) where: Base-Base interactions energy: -431.332 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.019 local terms energy: -160.794227 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -583.774400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.774400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.877247 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.012 local terms energy: -160.970368 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -576.514358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.514358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.763797 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.027 local terms energy: -159.019489 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.667 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: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -575.317018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.317018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477648 (E_RNA) where: Base-Base interactions energy: -423.704 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.001 local terms energy: -152.312571 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -569.588922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.588922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.092462 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.006 local terms energy: -148.127620 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -551.746353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.746353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.798693 (E_RNA) where: Base-Base interactions energy: -396.229 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.042 local terms energy: -156.638995 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -523.294944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.294944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.819739 (E_RNA) where: Base-Base interactions energy: -385.677 where: short stacking energy: -144.976 Base-Backbone interact. energy: 1.614 local terms energy: -139.756341 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -40.359 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: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -492.223059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.223059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.938531 (E_RNA) where: Base-Base interactions energy: -361.216 where: short stacking energy: -136.315 Base-Backbone interact. energy: -0.043 local terms energy: -132.680058 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -38.192 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: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -487.147880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.147880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.603848 (E_RNA) where: Base-Base interactions energy: -367.126 where: short stacking energy: -128.381 Base-Backbone interact. energy: 0.133 local terms energy: -120.611248 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -451.756792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.756792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.093751 (E_RNA) where: Base-Base interactions energy: -345.070 where: short stacking energy: -118.646 Base-Backbone interact. energy: 0.083 local terms energy: -108.106559 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -591.689866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.689866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.736758 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.001 local terms energy: -166.481900 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -582.638556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.638556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.747838 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.000 local terms energy: -159.060183 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -573.723208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.723208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.898342 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.290 local terms energy: -157.829760 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -573.009265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.009265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.594579 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.053 local terms energy: -153.310789 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -50.863 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: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -570.232848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.232848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.685154 (E_RNA) where: Base-Base interactions energy: -420.466 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.001 local terms energy: -150.364512 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -519.832004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.832004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.174482 (E_RNA) where: Base-Base interactions energy: -382.581 where: short stacking energy: -131.023 Base-Backbone interact. energy: -0.439 local terms energy: -138.154566 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -36.951 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: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -567.728346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.728346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118461 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.486 local terms energy: -159.928018 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -479.671260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.671260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.574228 (E_RNA) where: Base-Base interactions energy: -359.079 where: short stacking energy: -130.373 Base-Backbone interact. energy: -0.382 local terms energy: -123.113388 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -470.788745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.788745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.052801 (E_RNA) where: Base-Base interactions energy: -340.669 where: short stacking energy: -119.090 Base-Backbone interact. energy: -1.535 local terms energy: -131.849086 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -37.797 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: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -455.109622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.109622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.475743 (E_RNA) where: Base-Base interactions energy: -327.374 where: short stacking energy: -121.971 Base-Backbone interact. energy: -0.926 local terms energy: -131.176655 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -39.444 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: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -590.647369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.647369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.755805 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.000 local terms energy: -158.615108 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -585.919597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322139 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.002 local terms energy: -163.772573 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -577.754620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.754620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117760 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.001 local terms energy: -158.041357 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -576.665181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.665181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.242708 (E_RNA) where: Base-Base interactions energy: -414.687 where: short stacking energy: -155.825 Base-Backbone interact. energy: -0.001 local terms energy: -162.557998 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -542.236518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.236518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.670678 (E_RNA) where: Base-Base interactions energy: -394.211 where: short stacking energy: -142.001 Base-Backbone interact. energy: -1.772 local terms energy: -146.687158 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -555.638927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.638927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.034349 (E_RNA) where: Base-Base interactions energy: -404.749 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.000 local terms energy: -151.285531 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -556.245801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.245801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.696173 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.002 local terms energy: -146.142146 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -468.277293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.277293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.564266 (E_RNA) where: Base-Base interactions energy: -350.530 where: short stacking energy: -125.242 Base-Backbone interact. energy: 5.081 local terms energy: -125.115103 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -479.466016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.466016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.056194 (E_RNA) where: Base-Base interactions energy: -363.574 where: short stacking energy: -137.128 Base-Backbone interact. energy: 0.941 local terms energy: -120.422921 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -454.624863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.624863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.620611 (E_RNA) where: Base-Base interactions energy: -336.262 where: short stacking energy: -124.307 Base-Backbone interact. energy: -0.503 local terms energy: -120.856139 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -594.508529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.508529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.732253 (E_RNA) where: Base-Base interactions energy: -439.505 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.001 local terms energy: -155.226329 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -584.836440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.836440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.882388 (E_RNA) where: Base-Base interactions energy: -426.409 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.002 local terms energy: -158.472272 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -575.605956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.605956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.842366 (E_RNA) where: Base-Base interactions energy: -417.901 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.042 local terms energy: -157.899819 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -582.049643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.439432 (E_RNA) where: Base-Base interactions energy: -418.118 where: short stacking energy: -157.444 Base-Backbone interact. energy: -1.035 local terms energy: -163.286660 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -526.170541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.170541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.830040 (E_RNA) where: Base-Base interactions energy: -387.993 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.237 local terms energy: -138.600367 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -40.935 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: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -555.450240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.450240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.925558 (E_RNA) where: Base-Base interactions energy: -402.895 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.226 local terms energy: -152.804958 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -548.021844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.021844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.114284 (E_RNA) where: Base-Base interactions energy: -410.380 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.002 local terms energy: -137.731870 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -496.107212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.107212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.852370 (E_RNA) where: Base-Base interactions energy: -371.220 where: short stacking energy: -129.250 Base-Backbone interact. energy: -0.599 local terms energy: -125.033802 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -458.957004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.957004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.222489 (E_RNA) where: Base-Base interactions energy: -338.884 where: short stacking energy: -121.396 Base-Backbone interact. energy: 0.763 local terms energy: -125.711015 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -435.892229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.892229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.340240 (E_RNA) where: Base-Base interactions energy: -322.017 where: short stacking energy: -114.922 Base-Backbone interact. energy: 0.766 local terms energy: -118.088598 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -593.175305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.175305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.589290 (E_RNA) where: Base-Base interactions energy: -423.675 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.043 local terms energy: -169.871775 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.806 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: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -582.110325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.110325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.357273 (E_RNA) where: Base-Base interactions energy: -423.313 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.001 local terms energy: -159.042565 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -594.469791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.469791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.578519 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.002 local terms energy: -171.374045 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -578.773300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.773300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100199 (E_RNA) where: Base-Base interactions energy: -418.546 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.042 local terms energy: -160.512590 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -556.942106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.942106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.576837 (E_RNA) where: Base-Base interactions energy: -412.955 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.000 local terms energy: -144.621335 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -517.676333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.676333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.928306 (E_RNA) where: Base-Base interactions energy: -377.081 where: short stacking energy: -137.914 Base-Backbone interact. energy: 1.378 local terms energy: -142.224761 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -39.756 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: 320 Temperature: 1.200000 Total energy: -511.279397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.279397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.730041 (E_RNA) where: Base-Base interactions energy: -368.188 where: short stacking energy: -128.080 Base-Backbone interact. energy: 1.129 local terms energy: -146.671218 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -39.300 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -534.279852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.279852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.903601 (E_RNA) where: Base-Base interactions energy: -392.172 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.001 local terms energy: -143.299616 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -465.904310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.904310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.694417 (E_RNA) where: Base-Base interactions energy: -342.664 where: short stacking energy: -121.480 Base-Backbone interact. energy: 1.368 local terms energy: -127.398578 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 2.790 (S_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: -434.413249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.413249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.118164 (E_RNA) where: Base-Base interactions energy: -329.154 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.287 local terms energy: -113.113975 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -597.061121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.404879 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.289 local terms energy: -176.259697 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -51.196 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: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -579.295374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.295374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450573 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.049 local terms energy: -158.490126 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -585.839268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.839268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.926827 (E_RNA) where: Base-Base interactions energy: -421.783 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.007 local terms energy: -164.137116 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -559.749213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.749213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.190105 (E_RNA) where: Base-Base interactions energy: -406.976 where: short stacking energy: -145.530 Base-Backbone interact. energy: -0.003 local terms energy: -153.210320 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -48.029 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -561.478994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.478994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.188442 (E_RNA) where: Base-Base interactions energy: -402.255 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.041 local terms energy: -159.892283 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -518.287327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.287327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.599379 (E_RNA) where: Base-Base interactions energy: -383.505 where: short stacking energy: -135.095 Base-Backbone interact. energy: -0.133 local terms energy: -134.960510 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -504.324346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.324346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.384453 (E_RNA) where: Base-Base interactions energy: -377.503 where: short stacking energy: -135.755 Base-Backbone interact. energy: 0.233 local terms energy: -128.115135 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -37.771 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -549.168332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.168332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.672577 (E_RNA) where: Base-Base interactions energy: -397.744 where: short stacking energy: -151.053 Base-Backbone interact. energy: -0.047 local terms energy: -151.882042 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -453.445954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.445954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.487123 (E_RNA) where: Base-Base interactions energy: -342.269 where: short stacking energy: -130.045 Base-Backbone interact. energy: -0.632 local terms energy: -118.585263 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -427.332061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.332061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.235570 (E_RNA) where: Base-Base interactions energy: -310.536 where: short stacking energy: -113.938 Base-Backbone interact. energy: -0.329 local terms energy: -122.370426 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 5.904 (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: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -586.940482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.940482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.177291 (E_RNA) where: Base-Base interactions energy: -422.070 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.044 local terms energy: -165.063900 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -576.384678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.384678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.791711 (E_RNA) where: Base-Base interactions energy: -413.056 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.714 local terms energy: -163.073500 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -577.371621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.371621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112421 (E_RNA) where: Base-Base interactions energy: -420.866 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.005 local terms energy: -157.240886 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -51.364 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: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -575.546325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.546325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.701998 (E_RNA) where: Base-Base interactions energy: -414.660 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.002 local terms energy: -161.040548 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -559.950183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.950183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.304219 (E_RNA) where: Base-Base interactions energy: -415.928 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.051 local terms energy: -144.325789 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -508.504847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.504847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.404365 (E_RNA) where: Base-Base interactions energy: -368.477 where: short stacking energy: -133.589 Base-Backbone interact. energy: 1.795 local terms energy: -142.722170 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -552.522343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.522343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.826143 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.017 local terms energy: -144.681666 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -48.487 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: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -500.260804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.260804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.474143 (E_RNA) where: Base-Base interactions energy: -368.257 where: short stacking energy: -137.637 Base-Backbone interact. energy: -0.378 local terms energy: -133.838980 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -39.813 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: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -427.972970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.972970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.005623 (E_RNA) where: Base-Base interactions energy: -323.637 where: short stacking energy: -112.636 Base-Backbone interact. energy: 0.068 local terms energy: -107.737481 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -466.285645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.285645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.033159 (E_RNA) where: Base-Base interactions energy: -343.626 where: short stacking energy: -122.658 Base-Backbone interact. energy: -0.723 local terms energy: -123.683876 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -37.098 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: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -597.112495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.112495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.430396 (E_RNA) where: Base-Base interactions energy: -427.560 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.000 local terms energy: -169.869925 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -591.151710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.151710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394181 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.293 local terms energy: -165.250461 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -576.548598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.604298 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.003 local terms energy: -151.185111 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -573.584190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.584190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.742431 (E_RNA) where: Base-Base interactions energy: -405.549 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.283 local terms energy: -167.910230 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -555.909500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.909500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.321255 (E_RNA) where: Base-Base interactions energy: -404.772 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.001 local terms energy: -151.548420 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -49.544 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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -556.234847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.234847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.439468 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.001 local terms energy: -150.691663 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -524.187847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.187847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.252001 (E_RNA) where: Base-Base interactions energy: -374.507 where: short stacking energy: -132.816 Base-Backbone interact. energy: 1.263 local terms energy: -152.007983 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -501.538247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.538247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.110658 (E_RNA) where: Base-Base interactions energy: -363.245 where: short stacking energy: -135.891 Base-Backbone interact. energy: -0.986 local terms energy: -139.880149 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -39.372 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: 323 Temperature: 1.300000 Total energy: -441.223078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.223078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.080758 (E_RNA) where: Base-Base interactions energy: -340.652 where: short stacking energy: -119.231 Base-Backbone interact. energy: 3.842 local terms energy: -106.271104 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -35.591 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: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -495.036012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.036012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.968826 (E_RNA) where: Base-Base interactions energy: -360.304 where: short stacking energy: -133.953 Base-Backbone interact. energy: -1.319 local terms energy: -134.345616 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -600.346826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.346826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.616926 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.003 local terms energy: -169.976673 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -582.307279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.711668 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.007 local terms energy: -155.165340 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -48.087 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -587.869731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.869731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.183214 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.001 local terms energy: -168.254456 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -568.644987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.644987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.714748 (E_RNA) where: Base-Base interactions energy: -423.740 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.212 local terms energy: -144.763578 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -574.947221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.947221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.589987 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.124 local terms energy: -152.283572 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -51.615 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: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -546.954259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.954259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.544204 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.005 local terms energy: -142.430091 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -512.380986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.380986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.818755 (E_RNA) where: Base-Base interactions energy: -373.424 where: short stacking energy: -135.551 Base-Backbone interact. energy: -1.219 local terms energy: -138.175935 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -507.655559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.655559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.393901 (E_RNA) where: Base-Base interactions energy: -373.913 where: short stacking energy: -134.631 Base-Backbone interact. energy: 0.501 local terms energy: -136.982373 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 2.738 (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: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -489.132840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.132840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.716282 (E_RNA) where: Base-Base interactions energy: -374.539 where: short stacking energy: -128.424 Base-Backbone interact. energy: -1.409 local terms energy: -113.768837 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -435.188947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.188947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.277574 (E_RNA) where: Base-Base interactions energy: -329.393 where: short stacking energy: -118.542 Base-Backbone interact. energy: -0.242 local terms energy: -112.642497 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 7.089 (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: 325 Temperature: 0.900000 Total energy: -590.646286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.646286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.109338 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.001 local terms energy: -168.077455 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -592.831147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.831147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.919181 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.004 local terms energy: -166.188711 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -575.491530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.491530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.854555 (E_RNA) where: Base-Base interactions energy: -420.061 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.003 local terms energy: -155.791053 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -569.333857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.599778 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.010 local terms energy: -147.694777 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -560.378975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.378975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.024606 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.258 local terms energy: -153.326068 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -507.069540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.069540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.609942 (E_RNA) where: Base-Base interactions energy: -356.643 where: short stacking energy: -126.974 Base-Backbone interact. energy: -0.640 local terms energy: -151.327159 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -40.231 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: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -550.020361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.020361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206856 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.004 local terms energy: -149.678946 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -491.503903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.503903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.555822 (E_RNA) where: Base-Base interactions energy: -373.287 where: short stacking energy: -130.460 Base-Backbone interact. energy: 0.498 local terms energy: -123.766957 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -471.180267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.180267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917545 (E_RNA) where: Base-Base interactions energy: -345.249 where: short stacking energy: -121.669 Base-Backbone interact. energy: -0.115 local terms energy: -127.553670 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -35.858 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: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -428.659530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.659530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.333164 (E_RNA) where: Base-Base interactions energy: -326.267 where: short stacking energy: -127.404 Base-Backbone interact. energy: -0.484 local terms energy: -111.581521 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 9.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -597.142894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.142894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.305901 (E_RNA) where: Base-Base interactions energy: -434.409 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.001 local terms energy: -164.325760 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -584.066650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.066650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.358132 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.362 local terms energy: -164.187033 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -48.566 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: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -568.430371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.430371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.495273 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.591 local terms energy: -151.342724 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -565.491544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.720852 (E_RNA) where: Base-Base interactions energy: -416.358 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.248 local terms energy: -150.065266 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -563.446981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.446981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.729153 (E_RNA) where: Base-Base interactions energy: -412.341 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.001 local terms energy: -151.387397 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -499.663730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.663730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.107902 (E_RNA) where: Base-Base interactions energy: -380.930 where: short stacking energy: -131.475 Base-Backbone interact. energy: 0.010 local terms energy: -119.187476 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -503.612055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.612055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.760353 (E_RNA) where: Base-Base interactions energy: -372.946 where: short stacking energy: -136.555 Base-Backbone interact. energy: 0.011 local terms energy: -132.825937 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -547.273997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.273997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.494525 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.003 local terms energy: -132.568824 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -483.774965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.774965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.525189 (E_RNA) where: Base-Base interactions energy: -351.444 where: short stacking energy: -127.294 Base-Backbone interact. energy: 2.300 local terms energy: -136.380650 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -39.403 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: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -413.571095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.571095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.601044 (E_RNA) where: Base-Base interactions energy: -307.505 where: short stacking energy: -111.148 Base-Backbone interact. energy: 3.118 local terms energy: -114.214020 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 5.030 (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: 327 Temperature: 0.900000 Total energy: -593.997680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.997680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073433 (E_RNA) where: Base-Base interactions energy: -427.567 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.008 local terms energy: -168.333886 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -590.283053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.283053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532839 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.416 local terms energy: -161.484554 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -567.036173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.036173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.008605 (E_RNA) where: Base-Base interactions energy: -411.229 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.242 local terms energy: -156.537817 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -46.503 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -575.508462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.508462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.752876 (E_RNA) where: Base-Base interactions energy: -414.155 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.122 local terms energy: -162.334020 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -572.025162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.025162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.267949 (E_RNA) where: Base-Base interactions energy: -413.708 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.001 local terms energy: -158.558828 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -512.894802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.894802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.435201 (E_RNA) where: Base-Base interactions energy: -371.854 where: short stacking energy: -133.666 Base-Backbone interact. energy: -0.939 local terms energy: -140.642440 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -507.062811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.062811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.915183 (E_RNA) where: Base-Base interactions energy: -383.992 where: short stacking energy: -144.152 Base-Backbone interact. energy: 1.200 local terms energy: -125.122857 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -509.099709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.099709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.688906 (E_RNA) where: Base-Base interactions energy: -366.203 where: short stacking energy: -126.893 Base-Backbone interact. energy: -0.445 local terms energy: -143.041298 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -538.975923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.975923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.772018 (E_RNA) where: Base-Base interactions energy: -401.677 where: short stacking energy: -145.847 Base-Backbone interact. energy: -0.002 local terms energy: -139.372704 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -422.994569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.994569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.985887 (E_RNA) where: Base-Base interactions energy: -311.413 where: short stacking energy: -113.385 Base-Backbone interact. energy: 4.684 local terms energy: -123.257573 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -589.998399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.998399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.157444 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.001 local terms energy: -159.330155 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -589.195684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.195684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.342493 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.050 local terms energy: -167.224913 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -582.818539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.818539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194940 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.123 local terms energy: -161.098807 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -569.051385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.419275 (E_RNA) where: Base-Base interactions energy: -414.894 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.003 local terms energy: -154.522565 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -575.841663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.841663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.933020 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.001 local terms energy: -164.796164 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -499.557873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.557873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.784478 (E_RNA) where: Base-Base interactions energy: -368.451 where: short stacking energy: -133.421 Base-Backbone interact. energy: -0.097 local terms energy: -137.236256 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -516.180557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.180557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.256709 (E_RNA) where: Base-Base interactions energy: -374.755 where: short stacking energy: -128.111 Base-Backbone interact. energy: -0.633 local terms energy: -141.868741 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -495.863471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.863471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.099042 (E_RNA) where: Base-Base interactions energy: -361.716 where: short stacking energy: -130.972 Base-Backbone interact. energy: -0.412 local terms energy: -135.971070 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -39.228 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: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -538.755734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.755734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.489780 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.295 local terms energy: -139.023049 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -413.198242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.198242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.207513 (E_RNA) where: Base-Base interactions energy: -307.559 where: short stacking energy: -112.602 Base-Backbone interact. energy: 1.736 local terms energy: -114.384188 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -602.940125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.940125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.009690 (E_RNA) where: Base-Base interactions energy: -431.997 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.000 local terms energy: -171.012495 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -588.056639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.056639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.721097 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.122 local terms energy: -169.647574 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -52.821 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -575.496550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.496550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.628196 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.042 local terms energy: -163.522888 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -572.184047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.184047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.524861 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.001 local terms energy: -161.840347 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -576.050133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.050133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.488627 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.001 local terms energy: -149.302645 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -512.721150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.721150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.804575 (E_RNA) where: Base-Base interactions energy: -371.973 where: short stacking energy: -138.483 Base-Backbone interact. energy: 0.719 local terms energy: -142.549920 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -41.399 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: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -511.574724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.574724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.691763 (E_RNA) where: Base-Base interactions energy: -378.296 where: short stacking energy: -129.135 Base-Backbone interact. energy: -0.484 local terms energy: -133.911407 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -39.503 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: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -548.595808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.595808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.860945 (E_RNA) where: Base-Base interactions energy: -395.721 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.004 local terms energy: -153.171131 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -486.498255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.498255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.560928 (E_RNA) where: Base-Base interactions energy: -357.282 where: short stacking energy: -132.589 Base-Backbone interact. energy: 0.068 local terms energy: -130.346610 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -33.689 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: 329 Temperature: 1.350000 Total energy: -406.794157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.794157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.511218 (E_RNA) where: Base-Base interactions energy: -301.783 where: short stacking energy: -110.150 Base-Backbone interact. energy: -0.584 local terms energy: -116.144494 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 11.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -590.912035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.131755 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.048 local terms energy: -162.403766 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -582.628890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.628890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.146856 (E_RNA) where: Base-Base interactions energy: -416.200 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.528 local terms energy: -166.419484 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -51.050 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: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -586.161888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.161888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.726600 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.295 local terms energy: -162.071559 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -572.356313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.356313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.538456 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.004 local terms energy: -153.726474 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -560.161438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.161438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.621705 (E_RNA) where: Base-Base interactions energy: -415.343 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.004 local terms energy: -145.275476 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -51.320 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: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -517.136264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.136264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.872327 (E_RNA) where: Base-Base interactions energy: -378.886 where: short stacking energy: -139.723 Base-Backbone interact. energy: -1.556 local terms energy: -137.430809 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -40.172 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: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -547.907255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.907255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.585924 (E_RNA) where: Base-Base interactions energy: -399.795 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.125 local terms energy: -150.446505 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -500.120453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.120453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.927842 (E_RNA) where: Base-Base interactions energy: -363.438 where: short stacking energy: -133.914 Base-Backbone interact. energy: 0.664 local terms energy: -138.153568 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -40.341 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: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -428.330429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.330429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.208638 (E_RNA) where: Base-Base interactions energy: -309.709 where: short stacking energy: -107.827 Base-Backbone interact. energy: -0.368 local terms energy: -126.131690 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -467.741849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.741849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.379478 (E_RNA) where: Base-Base interactions energy: -354.823 where: short stacking energy: -126.204 Base-Backbone interact. energy: -0.446 local terms energy: -113.110270 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -33.497 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: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -591.731661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.731661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.944038 (E_RNA) where: Base-Base interactions energy: -430.252 where: short stacking energy: -167.054 Base-Backbone interact. energy: 0.802 local terms energy: -162.494051 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -593.119595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.119595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.313407 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.001 local terms energy: -168.282663 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -584.089000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.089000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.328859 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.002 local terms energy: -159.242113 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -576.232820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.232820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.502343 (E_RNA) where: Base-Base interactions energy: -421.421 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.001 local terms energy: -155.413868 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -566.204161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.204161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.404177 (E_RNA) where: Base-Base interactions energy: -408.268 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.001 local terms energy: -158.135796 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -566.818222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.818222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.070328 (E_RNA) where: Base-Base interactions energy: -413.541 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.002 local terms energy: -154.161479 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -492.285462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.285462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.128008 (E_RNA) where: Base-Base interactions energy: -372.819 where: short stacking energy: -130.989 Base-Backbone interact. energy: 1.491 local terms energy: -121.799811 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -510.848129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.848129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.299646 (E_RNA) where: Base-Base interactions energy: -368.732 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.390 local terms energy: -144.177727 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -38.823 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -407.903934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.903934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.583682 (E_RNA) where: Base-Base interactions energy: -301.870 where: short stacking energy: -97.758 Base-Backbone interact. energy: -0.431 local terms energy: -114.283159 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 8.680 (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: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -464.561419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.561419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.189041 (E_RNA) where: Base-Base interactions energy: -338.293 where: short stacking energy: -122.061 Base-Backbone interact. energy: 3.891 local terms energy: -136.787040 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 6.628 (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: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -595.677821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.677821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.841630 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.000 local terms energy: -164.778774 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -587.326276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.326276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.456744 (E_RNA) where: Base-Base interactions energy: -430.164 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.003 local terms energy: -157.289231 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -580.198682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458247 (E_RNA) where: Base-Base interactions energy: -425.144 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.014 local terms energy: -155.300413 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -572.006750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.006750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.305739 (E_RNA) where: Base-Base interactions energy: -418.268 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.000 local terms energy: -154.037159 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -571.416424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.416424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.606185 (E_RNA) where: Base-Base interactions energy: -419.769 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.001 local terms energy: -151.836945 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -560.922808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.922808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.592316 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.007 local terms energy: -155.770610 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -516.043254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.043254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.752540 (E_RNA) where: Base-Base interactions energy: -386.623 where: short stacking energy: -142.790 Base-Backbone interact. energy: 3.031 local terms energy: -137.160478 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -495.339335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.339335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.961179 (E_RNA) where: Base-Base interactions energy: -357.116 where: short stacking energy: -124.849 Base-Backbone interact. energy: 0.165 local terms energy: -139.009856 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -468.823380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.823380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.764694 (E_RNA) where: Base-Base interactions energy: -354.095 where: short stacking energy: -130.152 Base-Backbone interact. energy: 1.911 local terms energy: -117.580873 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -37.991 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: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -406.599680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.599680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.465515 (E_RNA) where: Base-Base interactions energy: -300.823 where: short stacking energy: -100.698 Base-Backbone interact. energy: -0.222 local terms energy: -113.529176 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -593.526388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.526388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.754040 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.000 local terms energy: -168.474739 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -592.327702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.327702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.461280 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.000 local terms energy: -160.574256 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -586.728812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.967627 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.000 local terms energy: -165.530097 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.658 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: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -576.294876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.294876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.819664 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.001 local terms energy: -157.470003 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -49.777 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: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -561.546640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.546640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.294941 (E_RNA) where: Base-Base interactions energy: -402.226 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.002 local terms energy: -161.200975 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -564.966930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.966930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.767041 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.239 local terms energy: -150.472946 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -46.340 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: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -512.206742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.206742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.290937 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -140.445 Base-Backbone interact. energy: 0.690 local terms energy: -130.601202 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -462.073154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.073154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.084197 (E_RNA) where: Base-Base interactions energy: -337.125 where: short stacking energy: -120.731 Base-Backbone interact. energy: 1.741 local terms energy: -128.700296 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -37.676 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: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -470.188011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.188011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.698446 (E_RNA) where: Base-Base interactions energy: -342.373 where: short stacking energy: -122.465 Base-Backbone interact. energy: -0.995 local terms energy: -128.330336 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -38.012 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: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -407.805625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.805625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.467862 (E_RNA) where: Base-Base interactions energy: -290.340 where: short stacking energy: -108.236 Base-Backbone interact. energy: -0.792 local terms energy: -123.335634 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 6.662 (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: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -591.327338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.327338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.490495 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.001 local terms energy: -159.115318 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -577.369641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.369641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593990 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.286 local terms energy: -149.163800 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -577.347442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.347442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.561967 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.002 local terms energy: -158.571302 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -567.953894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.953894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.485068 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.291 local terms energy: -156.114398 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -564.944239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.944239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.276295 (E_RNA) where: Base-Base interactions energy: -413.355 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.149 local terms energy: -152.292067 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -564.879862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.879862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.615818 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.002 local terms energy: -154.701745 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -503.855672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.855672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.645512 (E_RNA) where: Base-Base interactions energy: -376.099 where: short stacking energy: -134.814 Base-Backbone interact. energy: -0.342 local terms energy: -128.203992 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -38.314 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: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -508.834471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.834471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.559376 (E_RNA) where: Base-Base interactions energy: -376.490 where: short stacking energy: -130.812 Base-Backbone interact. energy: -2.356 local terms energy: -130.713488 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -467.807382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.807382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.970204 (E_RNA) where: Base-Base interactions energy: -350.839 where: short stacking energy: -127.059 Base-Backbone interact. energy: 1.007 local terms energy: -121.138576 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -411.111903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.111903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.178975 (E_RNA) where: Base-Base interactions energy: -298.508 where: short stacking energy: -100.654 Base-Backbone interact. energy: 1.457 local terms energy: -119.127550 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 5.067 (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: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -590.717067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.717067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943466 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.394 local terms energy: -164.641619 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -591.743432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.743432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.013928 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.001 local terms energy: -167.415628 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -577.481444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.481444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760211 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.041 local terms energy: -156.196464 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -571.169989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.169989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.260276 (E_RNA) where: Base-Base interactions energy: -417.677 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.289 local terms energy: -153.461817 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -564.964996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.964996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.186062 (E_RNA) where: Base-Base interactions energy: -410.782 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.001 local terms energy: -154.402540 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -520.528102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.528102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.565595 (E_RNA) where: Base-Base interactions energy: -382.015 where: short stacking energy: -139.262 Base-Backbone interact. energy: 2.511 local terms energy: -142.061814 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -558.113327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.113327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.401539 (E_RNA) where: Base-Base interactions energy: -398.209 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.123 local terms energy: -160.249236 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -475.348389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.348389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.786313 (E_RNA) where: Base-Base interactions energy: -346.253 where: short stacking energy: -126.306 Base-Backbone interact. energy: -1.822 local terms energy: -128.710915 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -38.746 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -489.538487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.538487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.001267 (E_RNA) where: Base-Base interactions energy: -362.705 where: short stacking energy: -134.938 Base-Backbone interact. energy: 3.841 local terms energy: -131.137188 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -402.578218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.578218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.712478 (E_RNA) where: Base-Base interactions energy: -299.107 where: short stacking energy: -101.613 Base-Backbone interact. energy: -1.659 local terms energy: -103.947396 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -587.390622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.390622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698807 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.816 local terms energy: -163.733985 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -593.857816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.857816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.967853 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.000 local terms energy: -163.303677 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -575.300599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.300599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.691236 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.042 local terms energy: -156.103906 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -577.275692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.275692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646893 (E_RNA) where: Base-Base interactions energy: -419.773 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.082 local terms energy: -157.792327 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -566.433591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.433591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.750025 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.002 local terms energy: -152.136507 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -51.276 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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -522.967723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.967723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.172428 (E_RNA) where: Base-Base interactions energy: -375.670 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.523 local terms energy: -147.979880 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -41.560 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: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -555.093707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.093707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.639406 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.001 local terms energy: -147.537064 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -480.903168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.903168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.780945 (E_RNA) where: Base-Base interactions energy: -351.674 where: short stacking energy: -129.905 Base-Backbone interact. energy: -0.532 local terms energy: -132.574933 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 3.878 (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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -489.085324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.085324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.745732 (E_RNA) where: Base-Base interactions energy: -358.987 where: short stacking energy: -129.775 Base-Backbone interact. energy: -1.826 local terms energy: -128.932364 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -409.560199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.560199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.506673 (E_RNA) where: Base-Base interactions energy: -308.132 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.033 local terms energy: -113.341250 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 11.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -590.847239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.847239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.100409 (E_RNA) where: Base-Base interactions energy: -433.539 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.004 local terms energy: -157.557557 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -585.123895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.123895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.309774 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.000 local terms energy: -163.284854 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -577.496477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.496477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.739372 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.000 local terms energy: -156.831078 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -572.980688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.980688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232899 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.128 local terms energy: -157.658109 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -563.486076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.486076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.747215 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.042 local terms energy: -149.953576 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -553.249108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.249108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.950302 (E_RNA) where: Base-Base interactions energy: -412.374 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.044 local terms energy: -141.532392 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -521.317929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.317929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.137624 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -135.572 Base-Backbone interact. energy: 1.440 local terms energy: -141.400998 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -493.025378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.025378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.095365 (E_RNA) where: Base-Base interactions energy: -361.631 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.893 local terms energy: -132.571664 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -39.323 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: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -468.378077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.378077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.636497 (E_RNA) where: Base-Base interactions energy: -354.686 where: short stacking energy: -129.153 Base-Backbone interact. energy: -0.183 local terms energy: -114.768376 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -433.166297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.166297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.018371 (E_RNA) where: Base-Base interactions energy: -321.147 where: short stacking energy: -119.700 Base-Backbone interact. energy: -0.365 local terms energy: -116.506456 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -607.313029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.313029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.631218 (E_RNA) where: Base-Base interactions energy: -436.819 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.003 local terms energy: -170.808922 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -599.421861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.421861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748283 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.001 local terms energy: -168.093661 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -580.400346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.400346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.714296 (E_RNA) where: Base-Base interactions energy: -414.646 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.002 local terms energy: -166.066241 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -569.573493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.573493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.821477 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.010 local terms energy: -162.718094 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -563.654029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.654029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.988312 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.213 local terms energy: -153.079895 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -563.327309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.327309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.941527 (E_RNA) where: Base-Base interactions energy: -411.109 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.214 local terms energy: -152.618466 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -509.908220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.908220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.859655 (E_RNA) where: Base-Base interactions energy: -381.360 where: short stacking energy: -135.319 Base-Backbone interact. energy: 0.225 local terms energy: -129.724726 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -497.041784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.041784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.086063 (E_RNA) where: Base-Base interactions energy: -362.888 where: short stacking energy: -133.841 Base-Backbone interact. energy: -0.383 local terms energy: -134.814963 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -41.368 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: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -450.629500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.629500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.337927 (E_RNA) where: Base-Base interactions energy: -333.630 where: short stacking energy: -129.352 Base-Backbone interact. energy: -0.634 local terms energy: -118.073847 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -34.950 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: 338 Temperature: 1.350000 Total energy: -477.237077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.237077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.897113 (E_RNA) where: Base-Base interactions energy: -356.963 where: short stacking energy: -122.313 Base-Backbone interact. energy: -1.185 local terms energy: -122.748565 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 3.660 (S_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: 339 Temperature: 0.900000 Total energy: -598.898509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.898509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.209769 (E_RNA) where: Base-Base interactions energy: -435.076 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.122 local terms energy: -164.011734 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.287 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -584.255547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.255547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.416215 (E_RNA) where: Base-Base interactions energy: -420.648 where: short stacking energy: -162.467 Base-Backbone interact. energy: -0.001 local terms energy: -163.767245 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -581.406372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.406372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.544130 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.000 local terms energy: -154.141346 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -580.465281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.465281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688034 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.003 local terms energy: -159.080247 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -564.905472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.339982 (E_RNA) where: Base-Base interactions energy: -412.564 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.003 local terms energy: -152.772288 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -554.329311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.329311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.853258 (E_RNA) where: Base-Base interactions energy: -406.222 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.002 local terms energy: -148.629479 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -504.719910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.719910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.060319 (E_RNA) where: Base-Base interactions energy: -369.716 where: short stacking energy: -132.196 Base-Backbone interact. energy: 7.016 local terms energy: -143.359971 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -37.945 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: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -504.753538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.753538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.181030 (E_RNA) where: Base-Base interactions energy: -370.749 where: short stacking energy: -134.174 Base-Backbone interact. energy: 1.412 local terms energy: -136.844036 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -452.224838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.224838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.172354 (E_RNA) where: Base-Base interactions energy: -337.176 where: short stacking energy: -115.594 Base-Backbone interact. energy: 4.867 local terms energy: -125.862768 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 5.948 (S_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: 339 Temperature: 1.350000 Total energy: -475.626523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.626523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.810205 (E_RNA) where: Base-Base interactions energy: -351.411 where: short stacking energy: -134.524 Base-Backbone interact. energy: 0.434 local terms energy: -126.832928 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -586.989735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.989735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.290763 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.001 local terms energy: -161.047146 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -586.526411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.526411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.976842 (E_RNA) where: Base-Base interactions energy: -423.747 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.590 local terms energy: -162.639901 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -579.051126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.051126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.123322 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.008 local terms energy: -156.723537 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -581.065093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.065093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.293096 (E_RNA) where: Base-Base interactions energy: -420.893 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.001 local terms energy: -161.216344 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -569.107495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.107495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543220 (E_RNA) where: Base-Base interactions energy: -402.792 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.000 local terms energy: -166.751224 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -560.997842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.997842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.622920 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.043 local terms energy: -148.920852 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -514.253443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.253443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.850523 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -141.998 Base-Backbone interact. energy: -1.848 local terms energy: -128.729565 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -504.389475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.389475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.292317 (E_RNA) where: Base-Base interactions energy: -370.867 where: short stacking energy: -132.779 Base-Backbone interact. energy: 3.363 local terms energy: -137.787641 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -39.512 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: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -474.800353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.800353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.853052 (E_RNA) where: Base-Base interactions energy: -341.363 where: short stacking energy: -122.078 Base-Backbone interact. energy: -0.463 local terms energy: -134.026793 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -38.690 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -458.518989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.518989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.380314 (E_RNA) where: Base-Base interactions energy: -342.493 where: short stacking energy: -126.319 Base-Backbone interact. energy: 1.071 local terms energy: -119.957837 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -36.294 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: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -586.608337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.760841 (E_RNA) where: Base-Base interactions energy: -421.460 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.158 local terms energy: -165.143148 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -582.387758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.387758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.624793 (E_RNA) where: Base-Base interactions energy: -415.306 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.000 local terms energy: -167.318283 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -574.039391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.039391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439677 (E_RNA) where: Base-Base interactions energy: -418.858 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.006 local terms energy: -155.575770 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -583.806889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.806889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.169606 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.001 local terms energy: -165.036883 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -561.810934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.810934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.911626 (E_RNA) where: Base-Base interactions energy: -413.086 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.279 local terms energy: -148.545992 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -526.417695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.417695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.921154 (E_RNA) where: Base-Base interactions energy: -385.086 where: short stacking energy: -139.713 Base-Backbone interact. energy: -0.315 local terms energy: -141.519736 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -41.027 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: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -546.912600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.912600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.076425 (E_RNA) where: Base-Base interactions energy: -398.305 where: short stacking energy: -148.911 Base-Backbone interact. energy: -0.001 local terms energy: -148.769762 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -489.645318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.645318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.678615 (E_RNA) where: Base-Base interactions energy: -367.807 where: short stacking energy: -129.833 Base-Backbone interact. energy: 2.123 local terms energy: -124.994873 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -38.792 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: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -468.826652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.826652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.532661 (E_RNA) where: Base-Base interactions energy: -355.617 where: short stacking energy: -129.834 Base-Backbone interact. energy: 2.957 local terms energy: -120.872578 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -480.959673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.959673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.424203 (E_RNA) where: Base-Base interactions energy: -361.476 where: short stacking energy: -129.026 Base-Backbone interact. energy: -0.230 local terms energy: -119.718032 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -595.165323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.165323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.601500 (E_RNA) where: Base-Base interactions energy: -425.658 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.000 local terms energy: -169.942888 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -587.107176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.107176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.245951 (E_RNA) where: Base-Base interactions energy: -429.937 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.001 local terms energy: -157.308485 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -578.133183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.133183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.925059 (E_RNA) where: Base-Base interactions energy: -413.662 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.000 local terms energy: -165.574705 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -578.254016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.254016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.824899 (E_RNA) where: Base-Base interactions energy: -409.479 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.042 local terms energy: -169.303222 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -51.192 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: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -568.892238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.892238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.336423 (E_RNA) where: Base-Base interactions energy: -417.178 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.000 local terms energy: -152.158197 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -527.608162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.608162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.951831 (E_RNA) where: Base-Base interactions energy: -391.801 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.991 local terms energy: -136.159507 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -548.388631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.388631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.612387 (E_RNA) where: Base-Base interactions energy: -408.743 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.058 local terms energy: -139.811065 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -502.755924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.755924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.493004 (E_RNA) where: Base-Base interactions energy: -375.022 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.273 local terms energy: -128.198746 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -474.765421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.765421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.041182 (E_RNA) where: Base-Base interactions energy: -352.425 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.600 local terms energy: -123.016682 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -38.665 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: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -450.428656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.428656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.311300 (E_RNA) where: Base-Base interactions energy: -331.604 where: short stacking energy: -121.850 Base-Backbone interact. energy: -0.436 local terms energy: -120.270635 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -38.677 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: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -590.957877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.957877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.337049 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.001 local terms energy: -164.225688 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -583.730733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.730733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.832013 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.157 local terms energy: -158.466982 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -574.862331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.862331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.057565 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.001 local terms energy: -151.262464 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -580.085905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.085905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.876944 (E_RNA) where: Base-Base interactions energy: -410.102 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.001 local terms energy: -170.773110 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -51.927 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: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -574.496879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.496879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.829210 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.043 local terms energy: -151.915661 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -554.651787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.651787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.969032 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.125 local terms energy: -137.239030 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -504.220389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.220389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.265264 (E_RNA) where: Base-Base interactions energy: -380.867 where: short stacking energy: -141.244 Base-Backbone interact. energy: -0.509 local terms energy: -123.890088 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -493.110114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.110114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.266112 (E_RNA) where: Base-Base interactions energy: -365.176 where: short stacking energy: -130.045 Base-Backbone interact. energy: -2.994 local terms energy: -127.096067 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -35.450 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -485.994368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.994368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.325006 (E_RNA) where: Base-Base interactions energy: -355.074 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.467 local terms energy: -135.784669 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -463.481575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.481575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.578362 (E_RNA) where: Base-Base interactions energy: -342.078 where: short stacking energy: -125.568 Base-Backbone interact. energy: -0.104 local terms energy: -122.396930 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -36.600 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: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -592.491193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.491193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.677607 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.001 local terms energy: -168.150218 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -586.070267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.070267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.164485 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -161.392 Base-Backbone interact. energy: 0.545 local terms energy: -166.628814 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -582.119243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.119243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382981 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.002 local terms energy: -161.071874 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -571.421579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.421579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.984190 (E_RNA) where: Base-Base interactions energy: -411.685 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.211 local terms energy: -160.087995 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.616 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: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -557.872854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.872854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.169224 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.001 local terms energy: -148.332572 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -564.784611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.784611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.949080 (E_RNA) where: Base-Base interactions energy: -404.315 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.009 local terms energy: -160.625677 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -504.567125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.567125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.772933 (E_RNA) where: Base-Base interactions energy: -387.960 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.399 local terms energy: -116.413965 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -509.764307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.764307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.552202 (E_RNA) where: Base-Base interactions energy: -383.367 where: short stacking energy: -135.319 Base-Backbone interact. energy: 4.505 local terms energy: -131.689876 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -466.358572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.358572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.085965 (E_RNA) where: Base-Base interactions energy: -343.337 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.326 local terms energy: -126.423441 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -472.435946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.435946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.992938 (E_RNA) where: Base-Base interactions energy: -352.355 where: short stacking energy: -128.872 Base-Backbone interact. energy: 0.912 local terms energy: -122.549615 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -40.312 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: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -600.448766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.448766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.002110 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.000 local terms energy: -175.680719 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -53.117 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: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -591.133727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.133727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.296580 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.001 local terms energy: -159.468285 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -579.854695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.478266 (E_RNA) where: Base-Base interactions energy: -423.638 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.004 local terms energy: -156.836443 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -569.028252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.028252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.319313 (E_RNA) where: Base-Base interactions energy: -415.929 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.518 local terms energy: -152.871997 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -560.112005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.320602 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.001 local terms energy: -143.926555 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -528.893453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.893453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.584165 (E_RNA) where: Base-Base interactions energy: -387.901 where: short stacking energy: -143.922 Base-Backbone interact. energy: -0.337 local terms energy: -141.345653 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -559.785271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.785271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.900286 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.003 local terms energy: -151.966468 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -485.459065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.459065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.910814 (E_RNA) where: Base-Base interactions energy: -367.310 where: short stacking energy: -138.408 Base-Backbone interact. energy: -1.824 local terms energy: -117.776304 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -10.709 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -40.285 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: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -468.527672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.527672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.160329 (E_RNA) where: Base-Base interactions energy: -360.004 where: short stacking energy: -127.920 Base-Backbone interact. energy: 3.031 local terms energy: -112.186856 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -32.959 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: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -471.939882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.939882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.894385 (E_RNA) where: Base-Base interactions energy: -347.833 where: short stacking energy: -131.044 Base-Backbone interact. energy: 1.003 local terms energy: -127.064131 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -588.787716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.787716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044575 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.497 local terms energy: -162.410744 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -589.150704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.150704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346156 (E_RNA) where: Base-Base interactions energy: -421.185 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.004 local terms energy: -168.157295 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -564.546500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.546500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.194113 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.001 local terms energy: -156.152416 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -49.228 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: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -572.474672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.474672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.643227 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.000 local terms energy: -155.996035 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -542.731451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.731451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.635153 (E_RNA) where: Base-Base interactions energy: -400.305 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.007 local terms energy: -143.323752 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -513.563569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.563569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.542959 (E_RNA) where: Base-Base interactions energy: -377.149 where: short stacking energy: -129.913 Base-Backbone interact. energy: -0.156 local terms energy: -138.238164 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -40.048 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -549.309256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.309256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.604315 (E_RNA) where: Base-Base interactions energy: -397.797 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.584 local terms energy: -151.223847 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -495.688649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.688649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.326461 (E_RNA) where: Base-Base interactions energy: -366.812 where: short stacking energy: -137.006 Base-Backbone interact. energy: -0.658 local terms energy: -130.856637 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -483.684307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.684307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.375472 (E_RNA) where: Base-Base interactions energy: -353.532 where: short stacking energy: -130.329 Base-Backbone interact. energy: -0.216 local terms energy: -131.627113 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -34.028 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: 346 Temperature: 1.350000 Total energy: -457.606641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.606641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.745654 (E_RNA) where: Base-Base interactions energy: -344.222 where: short stacking energy: -123.721 Base-Backbone interact. energy: -1.120 local terms energy: -113.403032 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -589.287726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.287726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.404039 (E_RNA) where: Base-Base interactions energy: -429.366 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.004 local terms energy: -160.034188 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -570.220317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.220317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.537800 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.013 local terms energy: -151.492768 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -586.719868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.719868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.909442 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.314 local terms energy: -164.154327 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -564.719343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.719343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.967135 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.001 local terms energy: -144.316284 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -553.910262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.910262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.092182 (E_RNA) where: Base-Base interactions energy: -414.117 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.003 local terms energy: -139.972122 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -46.420 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -570.299758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.299758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.699552 (E_RNA) where: Base-Base interactions energy: -414.661 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.001 local terms energy: -156.037322 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -507.865471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.865471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.232298 (E_RNA) where: Base-Base interactions energy: -367.388 where: short stacking energy: -128.570 Base-Backbone interact. energy: -1.807 local terms energy: -139.037344 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -485.992933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.992933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.137547 (E_RNA) where: Base-Base interactions energy: -359.230 where: short stacking energy: -130.475 Base-Backbone interact. energy: 0.726 local terms energy: -128.633756 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -37.952 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: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -486.013026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.013026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.135679 (E_RNA) where: Base-Base interactions energy: -359.991 where: short stacking energy: -136.541 Base-Backbone interact. energy: -0.773 local terms energy: -127.371169 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -37.980 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: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -453.202254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.202254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.774152 (E_RNA) where: Base-Base interactions energy: -328.065 where: short stacking energy: -112.967 Base-Backbone interact. energy: -0.640 local terms energy: -128.068983 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -595.228942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.228942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.410676 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.005 local terms energy: -167.174559 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -52.191 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: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -574.311190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.311190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.609068 (E_RNA) where: Base-Base interactions energy: -414.108 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.000 local terms energy: -160.500884 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -586.072251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.072251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.473073 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.213 local terms energy: -160.168940 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.283 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: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -576.815022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.815022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.195702 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.001 local terms energy: -156.767925 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.916 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: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -551.811382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.811382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.085742 (E_RNA) where: Base-Base interactions energy: -415.856 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.003 local terms energy: -136.226232 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -560.916097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.916097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.753224 (E_RNA) where: Base-Base interactions energy: -407.079 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.018 local terms energy: -154.656426 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -50.012 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: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -507.554318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.554318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.965675 (E_RNA) where: Base-Base interactions energy: -373.421 where: short stacking energy: -133.290 Base-Backbone interact. energy: -0.068 local terms energy: -136.475900 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -36.405 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: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -488.868996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.868996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.394391 (E_RNA) where: Base-Base interactions energy: -365.028 where: short stacking energy: -137.024 Base-Backbone interact. energy: -1.231 local terms energy: -125.136164 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -467.251775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.251775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.923151 (E_RNA) where: Base-Base interactions energy: -345.158 where: short stacking energy: -122.655 Base-Backbone interact. energy: -0.910 local terms energy: -124.856030 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -486.600970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.600970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.232158 (E_RNA) where: Base-Base interactions energy: -362.511 where: short stacking energy: -133.301 Base-Backbone interact. energy: 0.265 local terms energy: -126.986114 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -601.213826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.213826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.589098 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.041 local terms energy: -176.335348 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -587.487300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.487300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.708321 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.122 local terms energy: -164.911182 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -577.806898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.806898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.563937 (E_RNA) where: Base-Base interactions energy: -414.858 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.001 local terms energy: -163.705703 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.350 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: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -567.910086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.910086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.470400 (E_RNA) where: Base-Base interactions energy: -407.535 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.001 local terms energy: -160.934775 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -572.018540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.018540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.734618 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.007 local terms energy: -160.839900 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.216 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: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -567.139249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.139249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.289116 (E_RNA) where: Base-Base interactions energy: -414.727 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.000 local terms energy: -152.561563 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -495.798440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.798440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.635663 (E_RNA) where: Base-Base interactions energy: -371.558 where: short stacking energy: -139.652 Base-Backbone interact. energy: 2.170 local terms energy: -130.247603 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -484.294404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.294404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.514630 (E_RNA) where: Base-Base interactions energy: -359.989 where: short stacking energy: -132.593 Base-Backbone interact. energy: -1.798 local terms energy: -123.727397 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -37.485 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: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -463.138510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.138510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.499154 (E_RNA) where: Base-Base interactions energy: -364.542 where: short stacking energy: -133.863 Base-Backbone interact. energy: -0.301 local terms energy: -103.656764 where: bonds (distance) C4'-P energy: -9.525 bonds (distance) P-C4' energy: -9.580 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -37.319 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: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -477.900064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.900064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.643241 (E_RNA) where: Base-Base interactions energy: -355.616 where: short stacking energy: -129.695 Base-Backbone interact. energy: -1.097 local terms energy: -121.930334 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -596.623375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.623375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.217903 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -164.882 Base-Backbone interact. energy: -0.003 local terms energy: -167.972426 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -51.911 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: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -588.981058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.981058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.841200 (E_RNA) where: Base-Base interactions energy: -419.549 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.000 local terms energy: -170.291413 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.905 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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -577.427615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.427615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.750427 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.003 local terms energy: -155.488438 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -578.422031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.422031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.736122 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.010 local terms energy: -160.720719 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -564.010778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.010778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.159973 (E_RNA) where: Base-Base interactions energy: -408.666 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.001 local terms energy: -155.493044 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -557.606677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.606677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.729422 (E_RNA) where: Base-Base interactions energy: -399.548 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.124 local terms energy: -159.057332 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -49.320 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: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -517.050474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.050474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.387688 (E_RNA) where: Base-Base interactions energy: -382.410 where: short stacking energy: -137.516 Base-Backbone interact. energy: -2.057 local terms energy: -132.920772 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -485.767293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.767293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.441309 (E_RNA) where: Base-Base interactions energy: -353.243 where: short stacking energy: -123.872 Base-Backbone interact. energy: -0.000 local terms energy: -135.198439 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -37.297 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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -489.496785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.496785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.275234 (E_RNA) where: Base-Base interactions energy: -367.446 where: short stacking energy: -132.227 Base-Backbone interact. energy: 0.923 local terms energy: -123.751964 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -38.107 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: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -452.121802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.121802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.614700 (E_RNA) where: Base-Base interactions energy: -337.254 where: short stacking energy: -122.669 Base-Backbone interact. energy: -1.106 local terms energy: -116.254594 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -38.202 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: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -596.468372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.468372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.588214 (E_RNA) where: Base-Base interactions energy: -427.732 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.042 local terms energy: -168.814318 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -584.899169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.899169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.202831 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.000 local terms energy: -154.665193 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -571.303302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.303302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.475381 (E_RNA) where: Base-Base interactions energy: -413.223 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.001 local terms energy: -158.251380 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -573.756160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.756160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.916339 (E_RNA) where: Base-Base interactions energy: -417.421 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.002 local terms energy: -156.493792 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -553.211280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.211280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.657444 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.165 local terms energy: -147.980487 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -563.782442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.782442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021073 (E_RNA) where: Base-Base interactions energy: -399.188 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.055 local terms energy: -164.778048 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -500.613504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.613504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.562243 (E_RNA) where: Base-Base interactions energy: -370.089 where: short stacking energy: -138.325 Base-Backbone interact. energy: 2.553 local terms energy: -134.026380 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -486.236818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.236818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.321511 (E_RNA) where: Base-Base interactions energy: -361.201 where: short stacking energy: -135.857 Base-Backbone interact. energy: -0.841 local terms energy: -128.280272 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -478.762443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.762443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.666504 (E_RNA) where: Base-Base interactions energy: -358.335 where: short stacking energy: -128.383 Base-Backbone interact. energy: -1.470 local terms energy: -120.861399 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -459.472105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.472105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.949218 (E_RNA) where: Base-Base interactions energy: -338.898 where: short stacking energy: -125.395 Base-Backbone interact. energy: 2.315 local terms energy: -124.366418 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -33.473 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: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -595.235081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.235081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.338022 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.001 local terms energy: -169.578130 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -582.699386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.078089 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.003 local terms energy: -158.104283 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.764 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: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -575.911370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.911370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.002027 (E_RNA) where: Base-Base interactions energy: -420.565 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.255 local terms energy: -155.941758 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -570.456398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.456398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.673665 (E_RNA) where: Base-Base interactions energy: -416.042 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.001 local terms energy: -154.630898 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -47.242 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: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -568.683175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.683175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.055269 (E_RNA) where: Base-Base interactions energy: -421.946 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.013 local terms energy: -147.096312 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -546.858354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.858354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.412399 (E_RNA) where: Base-Base interactions energy: -398.991 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.013 local terms energy: -148.408679 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -502.466753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.466753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.137033 (E_RNA) where: Base-Base interactions energy: -377.518 where: short stacking energy: -138.683 Base-Backbone interact. energy: 1.395 local terms energy: -127.014134 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -38.281 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: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -496.112132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.112132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.010134 (E_RNA) where: Base-Base interactions energy: -369.448 where: short stacking energy: -131.567 Base-Backbone interact. energy: 0.285 local terms energy: -127.846609 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -472.611161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.611161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.073628 (E_RNA) where: Base-Base interactions energy: -345.083 where: short stacking energy: -124.090 Base-Backbone interact. energy: 1.243 local terms energy: -130.233235 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -33.579 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: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -471.507658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.507658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.130899 (E_RNA) where: Base-Base interactions energy: -337.704 where: short stacking energy: -109.296 Base-Backbone interact. energy: -0.619 local terms energy: -133.807781 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -593.653997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.653997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772221 (E_RNA) where: Base-Base interactions energy: -423.038 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.001 local terms energy: -170.732938 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -584.335217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.335217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.497343 (E_RNA) where: Base-Base interactions energy: -419.911 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.003 local terms energy: -164.582661 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -579.445146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.445146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759330 (E_RNA) where: Base-Base interactions energy: -413.317 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.003 local terms energy: -166.439382 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -578.149489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.149489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.271975 (E_RNA) where: Base-Base interactions energy: -418.642 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.157 local terms energy: -159.473042 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -569.968553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.566982 (E_RNA) where: Base-Base interactions energy: -413.735 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.007 local terms energy: -156.825319 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -543.794008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.794008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.737164 (E_RNA) where: Base-Base interactions energy: -395.432 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.003 local terms energy: -149.302294 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -47.880 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: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -506.505261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.505261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.462382 (E_RNA) where: Base-Base interactions energy: -380.811 where: short stacking energy: -133.053 Base-Backbone interact. energy: 1.326 local terms energy: -128.977721 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -39.234 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -480.759346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.759346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.580201 (E_RNA) where: Base-Base interactions energy: -358.878 where: short stacking energy: -131.073 Base-Backbone interact. energy: -0.077 local terms energy: -122.625275 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -468.116093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.116093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.557228 (E_RNA) where: Base-Base interactions energy: -350.297 where: short stacking energy: -121.845 Base-Backbone interact. energy: -0.544 local terms energy: -119.716030 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -33.756 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: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -477.336064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.336064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.608773 (E_RNA) where: Base-Base interactions energy: -348.184 where: short stacking energy: -127.737 Base-Backbone interact. energy: -0.621 local terms energy: -135.803297 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -588.437290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.437290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.806831 (E_RNA) where: Base-Base interactions energy: -424.248 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.000 local terms energy: -164.558677 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -581.788086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.788086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.869208 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.000 local terms energy: -158.120663 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -592.002429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.389684 (E_RNA) where: Base-Base interactions energy: -423.595 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.002 local terms energy: -168.793237 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -576.408960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.408960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.624780 (E_RNA) where: Base-Base interactions energy: -418.399 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.001 local terms energy: -158.329955 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -555.554265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.873075 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.002 local terms energy: -148.026845 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -561.012795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.012795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491886 (E_RNA) where: Base-Base interactions energy: -420.914 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.001 local terms energy: -140.576513 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -511.138126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.138126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.219476 (E_RNA) where: Base-Base interactions energy: -374.354 where: short stacking energy: -136.209 Base-Backbone interact. energy: 0.787 local terms energy: -139.653183 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -40.548 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: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -472.738120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.738120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.350782 (E_RNA) where: Base-Base interactions energy: -351.438 where: short stacking energy: -121.234 Base-Backbone interact. energy: -0.802 local terms energy: -122.110477 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -484.376646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.376646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.883122 (E_RNA) where: Base-Base interactions energy: -362.542 where: short stacking energy: -122.616 Base-Backbone interact. energy: 2.190 local terms energy: -126.530703 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -39.864 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: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -469.594775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.594775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.958497 (E_RNA) where: Base-Base interactions energy: -344.757 where: short stacking energy: -118.348 Base-Backbone interact. energy: 2.827 local terms energy: -130.028555 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -36.785 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: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -588.277071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.277071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.460411 (E_RNA) where: Base-Base interactions energy: -429.860 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.157 local terms energy: -158.443448 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.667 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: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -577.041472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.041472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.164903 (E_RNA) where: Base-Base interactions energy: -420.153 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.008 local terms energy: -157.003915 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -581.556474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.556474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.770286 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.003 local terms energy: -158.429987 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -572.445058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.445058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.933894 (E_RNA) where: Base-Base interactions energy: -426.994 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.001 local terms energy: -145.938819 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -567.235586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.235586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571983 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.124 local terms energy: -156.948325 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -557.997585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.997585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.452063 (E_RNA) where: Base-Base interactions energy: -411.143 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.280 local terms energy: -147.029349 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -511.714917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.714917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.984089 (E_RNA) where: Base-Base interactions energy: -379.622 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.475 local terms energy: -131.886956 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -491.519969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.519969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.901676 (E_RNA) where: Base-Base interactions energy: -379.321 where: short stacking energy: -135.688 Base-Backbone interact. energy: 0.484 local terms energy: -114.065339 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -38.458 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: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -482.454155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.454155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.222280 (E_RNA) where: Base-Base interactions energy: -350.249 where: short stacking energy: -124.848 Base-Backbone interact. energy: 1.819 local terms energy: -135.792302 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -35.600 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: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -464.086849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.086849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.878080 (E_RNA) where: Base-Base interactions energy: -336.615 where: short stacking energy: -120.356 Base-Backbone interact. energy: 0.402 local terms energy: -133.664220 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -591.711837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.711837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.321402 (E_RNA) where: Base-Base interactions energy: -429.214 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.000 local terms energy: -163.107397 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -582.044298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.044298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.427435 (E_RNA) where: Base-Base interactions energy: -420.652 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.975 local terms energy: -160.800012 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -581.077740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.077740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.352108 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.000 local terms energy: -162.075262 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -578.525466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.751559 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.001 local terms energy: -153.589641 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -566.275611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.275611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.736210 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.001 local terms energy: -150.514670 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -550.751682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.751682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.727473 (E_RNA) where: Base-Base interactions energy: -401.635 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.022 local terms energy: -150.069684 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -44.836 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: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -504.053181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.053181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.072239 (E_RNA) where: Base-Base interactions energy: -374.750 where: short stacking energy: -139.258 Base-Backbone interact. energy: -1.571 local terms energy: -129.751594 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -40.329 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: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -494.730185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.730185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.272991 (E_RNA) where: Base-Base interactions energy: -369.089 where: short stacking energy: -130.186 Base-Backbone interact. energy: 0.631 local terms energy: -126.814868 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -473.068600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.068600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.425085 (E_RNA) where: Base-Base interactions energy: -344.619 where: short stacking energy: -122.475 Base-Backbone interact. energy: 2.868 local terms energy: -132.674115 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -37.742 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: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -481.750583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.750583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.847627 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -131.376 Base-Backbone interact. energy: -0.175 local terms energy: -130.916326 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -38.805 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: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -595.473473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.473473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.175198 (E_RNA) where: Base-Base interactions energy: -425.656 where: short stacking energy: -168.799 Base-Backbone interact. energy: -0.001 local terms energy: -170.518669 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -49.180 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: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -579.282260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.282260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.699693 (E_RNA) where: Base-Base interactions energy: -418.672 where: short stacking energy: -155.691 Base-Backbone interact. energy: 0.315 local terms energy: -161.341932 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -576.831610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.831610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.203633 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.001 local terms energy: -154.621164 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -576.086092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.086092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.303436 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.290 local terms energy: -156.643882 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -563.866086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.866086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.260384 (E_RNA) where: Base-Base interactions energy: -409.504 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.013 local terms energy: -156.318477 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -505.184523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.184523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.872881 (E_RNA) where: Base-Base interactions energy: -378.439 where: short stacking energy: -140.210 Base-Backbone interact. energy: -0.376 local terms energy: -129.057603 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -568.391692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.391692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.915579 (E_RNA) where: Base-Base interactions energy: -412.403 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.001 local terms energy: -156.511732 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -476.051027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.051027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.291141 (E_RNA) where: Base-Base interactions energy: -360.363 where: short stacking energy: -132.744 Base-Backbone interact. energy: 0.271 local terms energy: -121.199088 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 5.240 (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: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -487.629652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.629652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.549166 (E_RNA) where: Base-Base interactions energy: -371.081 where: short stacking energy: -134.615 Base-Backbone interact. energy: 2.473 local terms energy: -119.940909 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -33.243 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: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -455.328119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.328119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.611498 (E_RNA) where: Base-Base interactions energy: -345.004 where: short stacking energy: -118.956 Base-Backbone interact. energy: 0.441 local terms energy: -112.049137 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -38.637 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: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -596.972893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.972893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.091958 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.002 local terms energy: -169.785178 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -583.921960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.921960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.297500 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.002 local terms energy: -159.416439 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -582.119242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.119242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.357707 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.002 local terms energy: -158.122361 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -566.710012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.710012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.950105 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.001 local terms energy: -156.002529 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -569.685081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.685081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.128105 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.139 local terms energy: -165.333766 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -517.385931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.385931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.567015 (E_RNA) where: Base-Base interactions energy: -368.569 where: short stacking energy: -134.811 Base-Backbone interact. energy: -0.896 local terms energy: -149.102006 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -40.336 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -555.345123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.345123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.828300 (E_RNA) where: Base-Base interactions energy: -399.321 where: short stacking energy: -145.106 Base-Backbone interact. energy: -0.001 local terms energy: -156.505832 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -489.519753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.519753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.197922 (E_RNA) where: Base-Base interactions energy: -356.505 where: short stacking energy: -120.166 Base-Backbone interact. energy: -0.687 local terms energy: -133.005382 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -488.325177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.325177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.386794 (E_RNA) where: Base-Base interactions energy: -359.097 where: short stacking energy: -130.813 Base-Backbone interact. energy: -0.540 local terms energy: -129.749586 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -35.896 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: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -457.803470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.803470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.064706 (E_RNA) where: Base-Base interactions energy: -336.079 where: short stacking energy: -124.645 Base-Backbone interact. energy: -0.767 local terms energy: -124.218534 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 3.261 (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: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -596.447438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.447438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.756235 (E_RNA) where: Base-Base interactions energy: -425.904 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.001 local terms energy: -170.850769 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -585.822578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.822578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.931661 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.009 local terms energy: -163.954879 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -579.487110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.487110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.031366 (E_RNA) where: Base-Base interactions energy: -418.100 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.576 local terms energy: -161.356021 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -567.466785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.756168 (E_RNA) where: Base-Base interactions energy: -414.552 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.043 local terms energy: -153.226278 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -572.389366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.389366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686981 (E_RNA) where: Base-Base interactions energy: -416.599 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.296 local terms energy: -155.791776 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -548.486105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.486105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.930038 (E_RNA) where: Base-Base interactions energy: -398.937 where: short stacking energy: -150.049 Base-Backbone interact. energy: -0.011 local terms energy: -149.981462 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -515.318164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.318164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.681135 (E_RNA) where: Base-Base interactions energy: -386.887 where: short stacking energy: -136.724 Base-Backbone interact. energy: 0.817 local terms energy: -129.611453 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -36.448 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: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -485.755293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.755293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.094453 (E_RNA) where: Base-Base interactions energy: -350.162 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.214 local terms energy: -136.718912 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -481.671141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.671141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.790794 (E_RNA) where: Base-Base interactions energy: -366.244 where: short stacking energy: -132.278 Base-Backbone interact. energy: 2.067 local terms energy: -118.614230 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -453.972450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.972450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.552897 (E_RNA) where: Base-Base interactions energy: -325.357 where: short stacking energy: -120.396 Base-Backbone interact. energy: -1.178 local terms energy: -132.017228 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -591.122085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.122085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445806 (E_RNA) where: Base-Base interactions energy: -423.864 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.633 local terms energy: -166.948718 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -588.519396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.519396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.751765 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.004 local terms energy: -169.767083 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -580.476323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.476323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.145596 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.001 local terms energy: -165.224069 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -578.672211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.672211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.953934 (E_RNA) where: Base-Base interactions energy: -422.920 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.002 local terms energy: -156.031876 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -567.249207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.249207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.368457 (E_RNA) where: Base-Base interactions energy: -410.946 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.123 local terms energy: -156.299234 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -561.350997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.653179 (E_RNA) where: Base-Base interactions energy: -411.080 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.290 local terms energy: -150.283686 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.464 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: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -497.992525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.992525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.454390 (E_RNA) where: Base-Base interactions energy: -362.705 where: short stacking energy: -124.063 Base-Backbone interact. energy: 1.931 local terms energy: -137.679843 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -38.038 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: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -496.630512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.630512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.729328 (E_RNA) where: Base-Base interactions energy: -357.665 where: short stacking energy: -130.759 Base-Backbone interact. energy: -0.942 local terms energy: -141.121752 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -36.435 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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -490.615212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.615212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.393530 (E_RNA) where: Base-Base interactions energy: -356.266 where: short stacking energy: -126.948 Base-Backbone interact. energy: -0.248 local terms energy: -134.879531 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -37.607 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: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -476.616706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.616706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.498086 (E_RNA) where: Base-Base interactions energy: -355.853 where: short stacking energy: -131.452 Base-Backbone interact. energy: -0.129 local terms energy: -121.516694 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -595.608262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.608262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794807 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.001 local terms energy: -166.618165 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -583.805058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.183719 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.001 local terms energy: -152.725408 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -49.580 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: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -573.229089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.229089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.486532 (E_RNA) where: Base-Base interactions energy: -430.327 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.001 local terms energy: -143.159384 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -577.942147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.942147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.051002 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.001 local terms energy: -153.671103 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -571.938229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.938229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.104924 (E_RNA) where: Base-Base interactions energy: -402.629 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.000 local terms energy: -169.475507 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -552.920704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.038131 (E_RNA) where: Base-Base interactions energy: -413.807 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.001 local terms energy: -139.229639 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -505.728747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.728747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.233563 (E_RNA) where: Base-Base interactions energy: -383.909 where: short stacking energy: -137.510 Base-Backbone interact. energy: 3.695 local terms energy: -128.019220 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -469.676162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.676162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.370767 (E_RNA) where: Base-Base interactions energy: -352.555 where: short stacking energy: -125.031 Base-Backbone interact. energy: 0.246 local terms energy: -119.062394 where: bonds (distance) C4'-P energy: -9.950 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -486.637485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.637485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.551942 (E_RNA) where: Base-Base interactions energy: -364.950 where: short stacking energy: -135.005 Base-Backbone interact. energy: -0.124 local terms energy: -123.477894 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -468.369974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.369974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.471342 (E_RNA) where: Base-Base interactions energy: -331.322 where: short stacking energy: -119.345 Base-Backbone interact. energy: 0.150 local terms energy: -139.298450 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -35.920 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -595.697902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.697902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.006105 (E_RNA) where: Base-Base interactions energy: -419.286 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.031 local terms energy: -176.689067 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -588.613735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.613735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.865281 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.060 local terms energy: -163.809413 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -576.350041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.350041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909205 (E_RNA) where: Base-Base interactions energy: -408.422 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.001 local terms energy: -168.486183 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -49.552 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: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -571.872558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.872558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.928772 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.010 local terms energy: -151.493038 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -565.956695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.956695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665318 (E_RNA) where: Base-Base interactions energy: -407.662 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.013 local terms energy: -158.990681 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -553.668923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.668923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.832333 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.007 local terms energy: -140.347789 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -505.194159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.194159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.238781 (E_RNA) where: Base-Base interactions energy: -380.388 where: short stacking energy: -139.210 Base-Backbone interact. energy: -0.728 local terms energy: -128.123554 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -499.012448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.012448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.814547 (E_RNA) where: Base-Base interactions energy: -382.938 where: short stacking energy: -139.054 Base-Backbone interact. energy: -1.094 local terms energy: -115.782488 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -38.665 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: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -475.773833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.773833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.270071 (E_RNA) where: Base-Base interactions energy: -349.229 where: short stacking energy: -118.707 Base-Backbone interact. energy: 0.577 local terms energy: -129.617640 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -467.929236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.929236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.643892 (E_RNA) where: Base-Base interactions energy: -365.854 where: short stacking energy: -129.983 Base-Backbone interact. energy: 0.968 local terms energy: -105.757920 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -590.832084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.832084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.128062 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.003 local terms energy: -163.120188 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -583.769492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.769492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.498785 (E_RNA) where: Base-Base interactions energy: -424.066 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.413 local terms energy: -160.020288 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -50.525 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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -576.198469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.198469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.546940 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.008 local terms energy: -164.912678 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -572.605833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.605833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.683293 (E_RNA) where: Base-Base interactions energy: -422.644 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.000 local terms energy: -150.039198 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -566.255608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.255608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.603175 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.044 local terms energy: -155.254845 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -560.008015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.008015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.513721 (E_RNA) where: Base-Base interactions energy: -407.719 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.294 local terms energy: -152.500495 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -516.469871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.469871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.908327 (E_RNA) where: Base-Base interactions energy: -376.556 where: short stacking energy: -139.719 Base-Backbone interact. energy: -1.051 local terms energy: -141.301491 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -497.000756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.000756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.288605 (E_RNA) where: Base-Base interactions energy: -362.742 where: short stacking energy: -132.891 Base-Backbone interact. energy: -0.938 local terms energy: -133.608406 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -487.776673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.776673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.849117 (E_RNA) where: Base-Base interactions energy: -366.229 where: short stacking energy: -132.048 Base-Backbone interact. energy: -0.431 local terms energy: -125.188782 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -447.659800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.659800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.610334 (E_RNA) where: Base-Base interactions energy: -340.712 where: short stacking energy: -127.400 Base-Backbone interact. energy: 1.405 local terms energy: -109.303835 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -30.567 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: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -585.952389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.952389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.132972 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.004 local terms energy: -155.515908 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -587.294077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.294077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.314772 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.002 local terms energy: -158.504163 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -573.439250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.439250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.079239 (E_RNA) where: Base-Base interactions energy: -415.696 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.002 local terms energy: -158.381779 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -49.132 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -573.581655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.581655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.186579 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.002 local terms energy: -154.259884 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -568.575593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.575593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.642118 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.041 local terms energy: -153.272481 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -554.792502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.792502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.314864 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.118 local terms energy: -147.231329 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -493.979736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.979736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.528729 (E_RNA) where: Base-Base interactions energy: -366.382 where: short stacking energy: -134.538 Base-Backbone interact. energy: 0.817 local terms energy: -128.963411 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -492.338494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.338494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.491099 (E_RNA) where: Base-Base interactions energy: -366.575 where: short stacking energy: -131.965 Base-Backbone interact. energy: 2.394 local terms energy: -129.310043 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -35.045 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: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -470.463901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.463901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.380602 (E_RNA) where: Base-Base interactions energy: -329.358 where: short stacking energy: -117.479 Base-Backbone interact. energy: -0.333 local terms energy: -144.690187 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 3.917 (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: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -458.760646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.760646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.233509 (E_RNA) where: Base-Base interactions energy: -343.369 where: short stacking energy: -119.546 Base-Backbone interact. energy: -0.377 local terms energy: -118.488022 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -589.655595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.999823 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.003 local terms energy: -160.053101 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.220 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: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -585.465245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.465245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.608277 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.000 local terms energy: -163.059467 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -575.805746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.805746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.602778 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.022 local terms energy: -161.015740 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -51.158 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: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -569.497406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.497406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.774323 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.002 local terms energy: -149.281230 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -48.746 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: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -569.015915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.015915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386216 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.001 local terms energy: -158.967793 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -567.618836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.618836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.711845 (E_RNA) where: Base-Base interactions energy: -413.844 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.001 local terms energy: -153.866617 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -495.503956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.503956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.893040 (E_RNA) where: Base-Base interactions energy: -362.478 where: short stacking energy: -126.293 Base-Backbone interact. energy: 2.377 local terms energy: -138.791960 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 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: -497.125490 (E_RNA) where: Base-Base interactions energy: -374.813 where: short stacking energy: -131.582 Base-Backbone interact. energy: 0.774 local terms energy: -123.087092 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -480.620076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.620076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.204400 (E_RNA) where: Base-Base interactions energy: -354.444 where: short stacking energy: -125.357 Base-Backbone interact. energy: 0.222 local terms energy: -130.908846 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -442.915500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.915500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.399493 (E_RNA) where: Base-Base interactions energy: -327.679 where: short stacking energy: -110.692 Base-Backbone interact. energy: -0.743 local terms energy: -116.977006 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -30.079 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: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -589.445838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.866051 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.002 local terms energy: -168.589559 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -591.733268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.733268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.790230 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.003 local terms energy: -164.907446 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -589.034101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.034101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.343027 (E_RNA) where: Base-Base interactions energy: -425.119 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.001 local terms energy: -164.223689 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -582.557838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.557838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.938532 (E_RNA) where: Base-Base interactions energy: -413.075 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.013 local terms energy: -169.850351 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -51.809 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: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -565.559396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.559396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.658320 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.000 local terms energy: -151.794009 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -546.908152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.908152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.517893 (E_RNA) where: Base-Base interactions energy: -399.034 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.786 local terms energy: -147.697348 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -500.469126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.469126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.058165 (E_RNA) where: Base-Base interactions energy: -375.808 where: short stacking energy: -133.575 Base-Backbone interact. energy: -0.744 local terms energy: -125.506698 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -39.405 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: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -489.399439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.399439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.617441 (E_RNA) where: Base-Base interactions energy: -357.619 where: short stacking energy: -133.772 Base-Backbone interact. energy: 1.648 local terms energy: -136.647071 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -445.226388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.226388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.082574 (E_RNA) where: Base-Base interactions energy: -341.054 where: short stacking energy: -121.012 Base-Backbone interact. energy: 0.711 local terms energy: -107.739606 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -461.760273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.760273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.930943 (E_RNA) where: Base-Base interactions energy: -337.497 where: short stacking energy: -127.146 Base-Backbone interact. energy: -0.319 local terms energy: -127.114852 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 3.171 (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: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -592.264061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.264061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.612935 (E_RNA) where: Base-Base interactions energy: -432.869 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.002 local terms energy: -159.742438 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -590.738505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.738505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.053615 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.001 local terms energy: -168.149267 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -581.781586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.781586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.214044 (E_RNA) where: Base-Base interactions energy: -425.746 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.028 local terms energy: -156.440449 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -579.388228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.388228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.043566 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.213 local terms energy: -157.780031 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -567.247819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.247819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.531504 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.001 local terms energy: -149.174927 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -526.852525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.852525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.522734 (E_RNA) where: Base-Base interactions energy: -383.612 where: short stacking energy: -141.058 Base-Backbone interact. energy: 1.877 local terms energy: -147.787361 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -38.961 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: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -558.836981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.836981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.965302 (E_RNA) where: Base-Base interactions energy: -405.272 where: short stacking energy: -151.556 Base-Backbone interact. energy: -0.002 local terms energy: -154.648745 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -475.158780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.158780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.182364 (E_RNA) where: Base-Base interactions energy: -354.324 where: short stacking energy: -126.303 Base-Backbone interact. energy: -0.854 local terms energy: -121.004190 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -39.047 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: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -467.433202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.433202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.098945 (E_RNA) where: Base-Base interactions energy: -346.198 where: short stacking energy: -121.320 Base-Backbone interact. energy: 0.716 local terms energy: -124.617589 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 2.666 (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: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -477.693363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.693363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.841522 (E_RNA) where: Base-Base interactions energy: -357.046 where: short stacking energy: -129.551 Base-Backbone interact. energy: 1.085 local terms energy: -123.880911 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -583.768411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.768411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.929947 (E_RNA) where: Base-Base interactions energy: -418.342 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.002 local terms energy: -165.668263 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -588.394978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.394978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661821 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.001 local terms energy: -160.864102 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -574.154649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.154649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.373630 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.001 local terms energy: -167.507989 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -567.812552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.812552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.541820 (E_RNA) where: Base-Base interactions energy: -407.449 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.001 local terms energy: -163.011039 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -574.219923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.219923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.470093 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.042 local terms energy: -146.950849 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -518.706698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.706698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.004566 (E_RNA) where: Base-Base interactions energy: -378.876 where: short stacking energy: -138.113 Base-Backbone interact. energy: -1.755 local terms energy: -145.374032 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 7.298 (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: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -546.828890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.828890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.012906 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.005 local terms energy: -144.059740 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -465.622719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.622719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.917069 (E_RNA) where: Base-Base interactions energy: -345.040 where: short stacking energy: -123.279 Base-Backbone interact. energy: -0.670 local terms energy: -121.206713 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -32.976 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: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -491.188717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.188717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.364079 (E_RNA) where: Base-Base interactions energy: -368.161 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.757 local terms energy: -124.446879 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -440.188695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.188695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.466577 (E_RNA) where: Base-Base interactions energy: -328.166 where: short stacking energy: -118.129 Base-Backbone interact. energy: -0.010 local terms energy: -114.290240 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 2.278 (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: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -596.611346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.611346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.021418 (E_RNA) where: Base-Base interactions energy: -431.948 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.001 local terms energy: -165.072852 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -578.106928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.106928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323480 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.008 local terms energy: -162.213747 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -574.571972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.571972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.821146 (E_RNA) where: Base-Base interactions energy: -410.796 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.002 local terms energy: -164.023086 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -577.713976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.126104 (E_RNA) where: Base-Base interactions energy: -413.470 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.002 local terms energy: -164.654325 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.070 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -560.859954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.859954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.182685 (E_RNA) where: Base-Base interactions energy: -411.850 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.002 local terms energy: -151.539722 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -553.179099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.179099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.471982 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.002 local terms energy: -150.081681 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -493.562290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.562290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.735395 (E_RNA) where: Base-Base interactions energy: -366.936 where: short stacking energy: -132.961 Base-Backbone interact. energy: 2.760 local terms energy: -130.559122 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -37.301 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: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -507.667355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.667355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.475338 (E_RNA) where: Base-Base interactions energy: -364.062 where: short stacking energy: -131.949 Base-Backbone interact. energy: -0.477 local terms energy: -143.936060 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -470.355903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.355903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.217648 (E_RNA) where: Base-Base interactions energy: -342.171 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.031 local terms energy: -129.015070 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -36.250 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: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -435.877220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.877220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.104379 (E_RNA) where: Base-Base interactions energy: -329.229 where: short stacking energy: -117.976 Base-Backbone interact. energy: 5.432 local terms energy: -115.307088 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -592.616160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.706537 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -163.076 Base-Backbone interact. energy: -0.015 local terms energy: -163.404417 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -583.415326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.415326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.741372 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.042 local terms energy: -157.049097 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -585.450131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.450131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.726876 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -163.591 Base-Backbone interact. energy: 0.737 local terms energy: -163.652339 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -566.830356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.211081 (E_RNA) where: Base-Base interactions energy: -415.421 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.123 local terms energy: -151.851234 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -559.484078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.484078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.815903 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.093 local terms energy: -150.508871 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -564.056668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.056668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.249823 (E_RNA) where: Base-Base interactions energy: -405.327 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.003 local terms energy: -158.919636 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -507.056251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.056251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.239700 (E_RNA) where: Base-Base interactions energy: -376.122 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.357 local terms energy: -134.760765 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 4.183 (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: 370 Temperature: 1.250000 Total energy: -504.099959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.099959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.323020 (E_RNA) where: Base-Base interactions energy: -374.921 where: short stacking energy: -130.639 Base-Backbone interact. energy: 0.542 local terms energy: -129.943271 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -458.683587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.683587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.260044 (E_RNA) where: Base-Base interactions energy: -342.886 where: short stacking energy: -122.317 Base-Backbone interact. energy: -0.544 local terms energy: -119.830629 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -427.010067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.010067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.478353 (E_RNA) where: Base-Base interactions energy: -318.895 where: short stacking energy: -112.147 Base-Backbone interact. energy: -0.384 local terms energy: -111.199359 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -593.421038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.649265 (E_RNA) where: Base-Base interactions energy: -428.043 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.002 local terms energy: -166.355939 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -589.828685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.828685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.295938 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.211 local terms energy: -162.687329 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -578.489837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.489837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.063002 (E_RNA) where: Base-Base interactions energy: -415.825 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.001 local terms energy: -163.237763 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -48.668 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: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -571.153636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.655418 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.499 local terms energy: -161.135648 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -561.004549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.004549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.453559 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.001 local terms energy: -154.738112 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -556.163341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.163341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.554668 (E_RNA) where: Base-Base interactions energy: -417.653 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.004 local terms energy: -138.897995 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.623 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: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -486.083922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.083922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.576565 (E_RNA) where: Base-Base interactions energy: -366.556 where: short stacking energy: -143.059 Base-Backbone interact. energy: 1.658 local terms energy: -127.678642 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -508.862610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.862610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.897550 (E_RNA) where: Base-Base interactions energy: -373.711 where: short stacking energy: -137.779 Base-Backbone interact. energy: 3.536 local terms energy: -139.723292 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -463.440269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.440269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.827794 (E_RNA) where: Base-Base interactions energy: -337.270 where: short stacking energy: -115.685 Base-Backbone interact. energy: 0.051 local terms energy: -129.609057 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -446.322096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.322096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.561294 (E_RNA) where: Base-Base interactions energy: -326.196 where: short stacking energy: -114.008 Base-Backbone interact. energy: 2.334 local terms energy: -124.699216 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -31.984 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -597.298877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.298877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.555179 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.002 local terms energy: -163.928917 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -591.022085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.022085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459608 (E_RNA) where: Base-Base interactions energy: -422.663 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.014 local terms energy: -168.782156 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -52.176 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: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -576.341878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.341878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.814766 (E_RNA) where: Base-Base interactions energy: -419.990 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.001 local terms energy: -156.824248 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.541 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: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -574.175813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.278886 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.001 local terms energy: -150.217686 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -573.715519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.715519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.953645 (E_RNA) where: Base-Base interactions energy: -420.059 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.591 local terms energy: -153.303293 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -551.213889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.213889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.993538 (E_RNA) where: Base-Base interactions energy: -410.658 where: short stacking energy: -157.732 Base-Backbone interact. energy: -0.166 local terms energy: -141.170043 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -49.311 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: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -510.670210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.670210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.394175 (E_RNA) where: Base-Base interactions energy: -383.877 where: short stacking energy: -142.938 Base-Backbone interact. energy: -0.946 local terms energy: -126.570578 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -40.638 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: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -501.150253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.150253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.973979 (E_RNA) where: Base-Base interactions energy: -363.019 where: short stacking energy: -125.684 Base-Backbone interact. energy: -1.504 local terms energy: -137.450884 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -457.700147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.700147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.631222 (E_RNA) where: Base-Base interactions energy: -337.434 where: short stacking energy: -120.170 Base-Backbone interact. energy: -1.509 local terms energy: -121.688495 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -33.222 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -458.312529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.312529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.631671 (E_RNA) where: Base-Base interactions energy: -348.188 where: short stacking energy: -124.866 Base-Backbone interact. energy: -1.673 local terms energy: -108.770976 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -590.652026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.652026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.807906 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.007 local terms energy: -167.631209 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -587.403006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.403006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.649583 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.000 local terms energy: -161.210330 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -579.513768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.737013 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.000 local terms energy: -164.711397 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -576.744607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.744607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088260 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.000 local terms energy: -156.600839 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -568.026700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.026700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.746723 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.001 local terms energy: -154.448665 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -545.534074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.534074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.991880 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.132 local terms energy: -136.895573 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -502.832770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.832770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.235268 (E_RNA) where: Base-Base interactions energy: -380.869 where: short stacking energy: -136.410 Base-Backbone interact. energy: 0.297 local terms energy: -122.664078 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -503.388490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.388490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.016845 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -139.490 Base-Backbone interact. energy: -0.625 local terms energy: -129.636048 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 3.628 (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: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -458.554489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.554489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.044771 (E_RNA) where: Base-Base interactions energy: -340.067 where: short stacking energy: -124.741 Base-Backbone interact. energy: 0.945 local terms energy: -122.922746 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 3.490 (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: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -437.563281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.563281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.016318 (E_RNA) where: Base-Base interactions energy: -328.245 where: short stacking energy: -121.462 Base-Backbone interact. energy: -1.567 local terms energy: -116.203694 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 8.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -590.073549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.073549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.207337 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.002 local terms energy: -160.526314 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -587.462329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.462329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.881928 (E_RNA) where: Base-Base interactions energy: -415.567 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.000 local terms energy: -172.440912 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -580.294875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.294875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.647696 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.239 local terms energy: -161.648626 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -572.440566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.440566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645019 (E_RNA) where: Base-Base interactions energy: -417.798 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.001 local terms energy: -154.846625 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -565.905970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.905970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498642 (E_RNA) where: Base-Base interactions energy: -403.213 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.238 local terms energy: -163.047327 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -553.424404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.424404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.875603 (E_RNA) where: Base-Base interactions energy: -408.341 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.000 local terms energy: -145.534340 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -510.778305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.778305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.334068 (E_RNA) where: Base-Base interactions energy: -375.187 where: short stacking energy: -135.026 Base-Backbone interact. energy: -0.113 local terms energy: -136.034139 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -496.812181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.812181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.330019 (E_RNA) where: Base-Base interactions energy: -356.855 where: short stacking energy: -128.700 Base-Backbone interact. energy: 0.122 local terms energy: -142.596922 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -39.693 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: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -465.458306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.458306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.846795 (E_RNA) where: Base-Base interactions energy: -347.514 where: short stacking energy: -116.284 Base-Backbone interact. energy: 0.126 local terms energy: -120.458532 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -32.936 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: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -472.523491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.523491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.635772 (E_RNA) where: Base-Base interactions energy: -347.848 where: short stacking energy: -128.527 Base-Backbone interact. energy: -0.184 local terms energy: -125.603785 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -32.656 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -589.612973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646522 (E_RNA) where: Base-Base interactions energy: -434.408 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.816 local terms energy: -154.423144 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -584.522152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.522152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.826829 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.001 local terms energy: -153.359275 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -576.605282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.605282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.110207 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.008 local terms energy: -164.333592 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -572.174381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.174381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.408917 (E_RNA) where: Base-Base interactions energy: -416.006 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.003 local terms energy: -156.400518 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -572.942616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.942616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.437813 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.001 local terms energy: -158.879849 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -48.484 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: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -569.698978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.698978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.043164 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -151.100 Base-Backbone interact. energy: -0.000 local terms energy: -163.383257 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -513.161108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.161108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.584671 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -139.183 Base-Backbone interact. energy: 0.531 local terms energy: -130.212333 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -39.442 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: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -457.785610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.785610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.114681 (E_RNA) where: Base-Base interactions energy: -336.768 where: short stacking energy: -117.429 Base-Backbone interact. energy: 0.392 local terms energy: -127.737947 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -495.463253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.463253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.169253 (E_RNA) where: Base-Base interactions energy: -364.668 where: short stacking energy: -129.354 Base-Backbone interact. energy: -0.337 local terms energy: -131.164801 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -36.370 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -449.586428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.586428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.429609 (E_RNA) where: Base-Base interactions energy: -344.259 where: short stacking energy: -123.535 Base-Backbone interact. energy: 3.751 local terms energy: -111.920769 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -36.316 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -589.139961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.139961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.389399 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.002 local terms energy: -161.583303 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -589.532102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.532102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646294 (E_RNA) where: Base-Base interactions energy: -430.789 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.042 local terms energy: -158.815461 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -571.824283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.883037 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.167 local terms energy: -154.124441 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -577.605420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.605420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.973573 (E_RNA) where: Base-Base interactions energy: -421.191 where: short stacking energy: -158.446 Base-Backbone interact. energy: 0.144 local terms energy: -157.610233 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -564.667346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.667346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.791711 (E_RNA) where: Base-Base interactions energy: -421.147 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.002 local terms energy: -145.136152 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -554.379872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.379872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.604605 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.003 local terms energy: -138.334237 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -460.140146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.140146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.514021 (E_RNA) where: Base-Base interactions energy: -347.424 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.913 local terms energy: -114.177273 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -32.836 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -502.878120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.878120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.966236 (E_RNA) where: Base-Base interactions energy: -370.701 where: short stacking energy: -135.322 Base-Backbone interact. energy: -0.444 local terms energy: -132.821153 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -37.525 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: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -496.252553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.252553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.134561 (E_RNA) where: Base-Base interactions energy: -366.363 where: short stacking energy: -133.895 Base-Backbone interact. energy: -0.957 local terms energy: -130.814980 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -40.543 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: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -413.377721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.377721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.223728 (E_RNA) where: Base-Base interactions energy: -308.528 where: short stacking energy: -105.785 Base-Backbone interact. energy: -0.336 local terms energy: -109.359839 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -30.129 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -592.275801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.275801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.377283 (E_RNA) where: Base-Base interactions energy: -427.592 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.001 local terms energy: -164.784830 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -585.778454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.778454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.298758 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.001 local terms energy: -162.743901 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -573.122086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.437934 (E_RNA) where: Base-Base interactions energy: -405.061 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.001 local terms energy: -168.376063 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -571.399752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.866821 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.041 local terms energy: -157.236156 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -576.445529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.445529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.066097 (E_RNA) where: Base-Base interactions energy: -415.381 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.023 local terms energy: -161.662058 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -563.467186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.119756 (E_RNA) where: Base-Base interactions energy: -403.771 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.019 local terms energy: -160.329605 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -50.698 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: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -494.932177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.932177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.305425 (E_RNA) where: Base-Base interactions energy: -369.680 where: short stacking energy: -132.051 Base-Backbone interact. energy: -0.736 local terms energy: -127.889634 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -37.585 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: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -517.167320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.167320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.056326 (E_RNA) where: Base-Base interactions energy: -372.529 where: short stacking energy: -136.256 Base-Backbone interact. energy: -0.778 local terms energy: -145.748992 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -43.180 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: 377 Temperature: 1.300000 Total energy: -489.069222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.069222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.352543 (E_RNA) where: Base-Base interactions energy: -364.854 where: short stacking energy: -135.212 Base-Backbone interact. energy: -1.013 local terms energy: -131.485902 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -422.184885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.184885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.493106 (E_RNA) where: Base-Base interactions energy: -306.813 where: short stacking energy: -110.241 Base-Backbone interact. energy: -0.617 local terms energy: -121.063212 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -598.310000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.310000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.749409 (E_RNA) where: Base-Base interactions energy: -427.566 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.524 local terms energy: -170.659406 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -586.748600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.748600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.831628 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.157 local terms energy: -162.407953 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -573.671507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.671507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938359 (E_RNA) where: Base-Base interactions energy: -421.508 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.016 local terms energy: -152.413522 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -567.162296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.162296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.607876 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.002 local terms energy: -157.024153 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -566.294373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.294373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.485313 (E_RNA) where: Base-Base interactions energy: -413.940 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.008 local terms energy: -152.537685 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -561.665731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.665731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.627333 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.043 local terms energy: -155.994769 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.695 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -512.033447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.033447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.975924 (E_RNA) where: Base-Base interactions energy: -373.891 where: short stacking energy: -138.547 Base-Backbone interact. energy: -0.278 local terms energy: -139.806974 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -35.177 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: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -492.579610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.579610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.145854 (E_RNA) where: Base-Base interactions energy: -362.542 where: short stacking energy: -130.672 Base-Backbone interact. energy: -0.003 local terms energy: -134.600465 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 4.566 (S_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: -486.434534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.434534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.622636 (E_RNA) where: Base-Base interactions energy: -354.788 where: short stacking energy: -126.161 Base-Backbone interact. energy: -2.595 local terms energy: -133.238946 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 4.188 (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: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -440.985029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.985029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.195937 (E_RNA) where: Base-Base interactions energy: -316.616 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.326 local terms energy: -125.254584 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -34.356 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -591.958708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.958708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.308975 (E_RNA) where: Base-Base interactions energy: -427.644 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.000 local terms energy: -164.664353 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -597.968983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.968983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.174145 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.001 local terms energy: -169.626713 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -50.916 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: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -578.921370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.921370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.290419 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -156.345 Base-Backbone interact. energy: -0.000 local terms energy: -157.335301 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -49.468 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: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -568.361052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.361052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.561697 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.002 local terms energy: -155.511644 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -571.990599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.990599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386956 (E_RNA) where: Base-Base interactions energy: -416.889 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.002 local terms energy: -155.495855 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -557.973393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.973393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.489589 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -152.297 Base-Backbone interact. energy: 0.446 local terms energy: -155.800563 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -487.159607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.159607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.997911 (E_RNA) where: Base-Base interactions energy: -363.593 where: short stacking energy: -132.937 Base-Backbone interact. energy: -1.664 local terms energy: -125.741155 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -497.536770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.536770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.540723 (E_RNA) where: Base-Base interactions energy: -367.829 where: short stacking energy: -136.654 Base-Backbone interact. energy: -1.053 local terms energy: -131.658527 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -480.847816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.847816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.817279 (E_RNA) where: Base-Base interactions energy: -359.393 where: short stacking energy: -130.583 Base-Backbone interact. energy: -1.045 local terms energy: -123.378943 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -459.875931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.875931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.708459 (E_RNA) where: Base-Base interactions energy: -331.946 where: short stacking energy: -117.664 Base-Backbone interact. energy: 0.058 local terms energy: -131.820901 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 3.833 (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: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -589.650168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.650168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.746652 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.000 local terms energy: -163.877544 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -582.994675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.994675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.158038 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.000 local terms energy: -156.589444 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -578.569181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.569181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.845535 (E_RNA) where: Base-Base interactions energy: -417.125 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.002 local terms energy: -161.963527 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -564.514295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.514295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.884884 (E_RNA) where: Base-Base interactions energy: -409.521 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.456 local terms energy: -154.907551 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -568.572610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.572610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.701147 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.240 local terms energy: -156.664709 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -564.132037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.132037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.382779 (E_RNA) where: Base-Base interactions energy: -410.957 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.036 local terms energy: -153.938123 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -511.537325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.537325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.212992 (E_RNA) where: Base-Base interactions energy: -365.795 where: short stacking energy: -130.864 Base-Backbone interact. energy: 2.150 local terms energy: -148.568300 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -40.142 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: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -497.837188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.837188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.107812 (E_RNA) where: Base-Base interactions energy: -366.119 where: short stacking energy: -133.585 Base-Backbone interact. energy: -0.021 local terms energy: -133.967462 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -38.476 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -473.387719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.387719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.062022 (E_RNA) where: Base-Base interactions energy: -356.505 where: short stacking energy: -130.416 Base-Backbone interact. energy: -0.124 local terms energy: -121.433624 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -465.668141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.668141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.051754 (E_RNA) where: Base-Base interactions energy: -353.484 where: short stacking energy: -132.745 Base-Backbone interact. energy: 1.674 local terms energy: -115.242494 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -595.791351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.791351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.918252 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.123 local terms energy: -168.267110 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -579.908420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.057860 (E_RNA) where: Base-Base interactions energy: -423.303 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.002 local terms energy: -156.753413 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -575.911645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.911645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.182110 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.124 local terms energy: -161.233976 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -47.735 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: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -569.933488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.329083 (E_RNA) where: Base-Base interactions energy: -412.362 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.001 local terms energy: -157.966671 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -558.092171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.092171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.477616 (E_RNA) where: Base-Base interactions energy: -401.162 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.004 local terms energy: -157.311463 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -551.790550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.790550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.567012 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.181 local terms energy: -154.662999 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -499.632576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.632576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.314601 (E_RNA) where: Base-Base interactions energy: -373.090 where: short stacking energy: -131.467 Base-Backbone interact. energy: -0.656 local terms energy: -126.568901 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -41.776 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: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -494.389505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.389505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.779295 (E_RNA) where: Base-Base interactions energy: -369.170 where: short stacking energy: -132.727 Base-Backbone interact. energy: -0.433 local terms energy: -126.175768 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -36.789 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -479.245585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.245585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.193197 (E_RNA) where: Base-Base interactions energy: -352.591 where: short stacking energy: -126.517 Base-Backbone interact. energy: 1.583 local terms energy: -130.185583 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -41.051 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -473.404577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.404577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.465239 (E_RNA) where: Base-Base interactions energy: -356.580 where: short stacking energy: -131.309 Base-Backbone interact. energy: 0.544 local terms energy: -122.429209 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 5.061 (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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -602.480370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.480370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.546548 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.000 local terms energy: -167.992259 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -590.335863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.335863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467508 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.043 local terms energy: -165.026086 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -577.121065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.121065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.453299 (E_RNA) where: Base-Base interactions energy: -418.423 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.016 local terms energy: -159.013438 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -569.445668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.445668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.775536 (E_RNA) where: Base-Base interactions energy: -416.615 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.003 local terms energy: -153.157828 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -48.307 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: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -558.811407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.811407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.114994 (E_RNA) where: Base-Base interactions energy: -399.786 where: short stacking energy: -151.007 Base-Backbone interact. energy: 0.805 local terms energy: -160.133784 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -565.369714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.369714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.728102 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.538 local terms energy: -151.004290 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -50.821 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: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -508.188024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.188024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.348744 (E_RNA) where: Base-Base interactions energy: -379.481 where: short stacking energy: -131.853 Base-Backbone interact. energy: -1.793 local terms energy: -128.073936 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -39.478 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: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -490.047626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.047626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.123229 (E_RNA) where: Base-Base interactions energy: -351.041 where: short stacking energy: -129.347 Base-Backbone interact. energy: -0.164 local terms energy: -140.918537 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -38.351 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: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -486.693074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.693074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.316048 (E_RNA) where: Base-Base interactions energy: -360.068 where: short stacking energy: -125.878 Base-Backbone interact. energy: 1.209 local terms energy: -128.457311 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -464.376997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.376997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.792625 (E_RNA) where: Base-Base interactions energy: -341.468 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.311 local terms energy: -127.013766 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -594.045471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.045471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291162 (E_RNA) where: Base-Base interactions energy: -419.811 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.003 local terms energy: -174.476552 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -587.707671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.707671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.262680 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.004 local terms energy: -164.853986 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.102 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: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -574.842046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.842046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.176666 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.631 local terms energy: -154.717281 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -566.235210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.235210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.571477 (E_RNA) where: Base-Base interactions energy: -405.728 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.005 local terms energy: -160.838388 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -559.049864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.049864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.274059 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.002 local terms energy: -140.915786 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -563.432215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.432215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112220 (E_RNA) where: Base-Base interactions energy: -409.794 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.002 local terms energy: -156.860333 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -509.003375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.003375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.981181 (E_RNA) where: Base-Base interactions energy: -373.856 where: short stacking energy: -131.084 Base-Backbone interact. energy: 0.532 local terms energy: -136.657217 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -39.153 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: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -506.640719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.640719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.735169 (E_RNA) where: Base-Base interactions energy: -376.404 where: short stacking energy: -128.808 Base-Backbone interact. energy: -0.203 local terms energy: -130.128692 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -495.118057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.118057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.662847 (E_RNA) where: Base-Base interactions energy: -359.552 where: short stacking energy: -132.209 Base-Backbone interact. energy: -0.758 local terms energy: -138.351920 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -467.589597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.589597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.859502 (E_RNA) where: Base-Base interactions energy: -352.275 where: short stacking energy: -126.743 Base-Backbone interact. energy: -0.422 local terms energy: -118.162761 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -592.072426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.293052 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.000 local terms energy: -160.237232 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -591.202751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.202751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.436263 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.212 local terms energy: -165.684445 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -586.590878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.590878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.026411 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.001 local terms energy: -162.485275 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -575.838568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.838568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006765 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.001 local terms energy: -151.932511 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -560.375895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.375895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.005329 (E_RNA) where: Base-Base interactions energy: -402.545 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.009 local terms energy: -158.450678 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -561.072226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.072226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.542140 (E_RNA) where: Base-Base interactions energy: -407.119 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.168 local terms energy: -154.254606 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -517.623982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.623982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.566540 (E_RNA) where: Base-Base interactions energy: -375.809 where: short stacking energy: -131.038 Base-Backbone interact. energy: -1.977 local terms energy: -140.780188 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -40.214 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: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -510.006135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.006135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.328379 (E_RNA) where: Base-Base interactions energy: -369.433 where: short stacking energy: -135.995 Base-Backbone interact. energy: -1.283 local terms energy: -141.611915 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -486.227176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.227176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.297946 (E_RNA) where: Base-Base interactions energy: -354.343 where: short stacking energy: -124.070 Base-Backbone interact. energy: 1.492 local terms energy: -140.446615 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -462.253388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.253388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.676839 (E_RNA) where: Base-Base interactions energy: -351.307 where: short stacking energy: -127.607 Base-Backbone interact. energy: 0.630 local terms energy: -114.000230 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -595.824767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.824767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.045609 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.122 local terms energy: -167.171138 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -587.609426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.609426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.691332 (E_RNA) where: Base-Base interactions energy: -423.480 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.001 local terms energy: -164.210968 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -570.436691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.436691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.492808 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.172 local terms energy: -152.811166 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -574.137804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.137804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.522698 (E_RNA) where: Base-Base interactions energy: -420.282 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.755 local terms energy: -154.064602 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -582.503218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.981310 (E_RNA) where: Base-Base interactions energy: -418.592 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.002 local terms energy: -164.387307 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.136 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: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -558.743696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.743696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.367019 (E_RNA) where: Base-Base interactions energy: -410.586 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.001 local terms energy: -148.779949 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -524.289043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.289043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.884175 (E_RNA) where: Base-Base interactions energy: -380.676 where: short stacking energy: -143.568 Base-Backbone interact. energy: -0.818 local terms energy: -144.390312 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -39.683 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -502.005437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.005437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.038398 (E_RNA) where: Base-Base interactions energy: -373.377 where: short stacking energy: -124.681 Base-Backbone interact. energy: 1.465 local terms energy: -131.126343 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -37.670 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: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -483.403017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.403017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.796723 (E_RNA) where: Base-Base interactions energy: -367.681 where: short stacking energy: -135.497 Base-Backbone interact. energy: -0.338 local terms energy: -116.777099 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -37.111 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: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -471.820101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.820101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.286555 (E_RNA) where: Base-Base interactions energy: -369.804 where: short stacking energy: -135.855 Base-Backbone interact. energy: -0.131 local terms energy: -103.351513 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -601.730780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.900986 (E_RNA) where: Base-Base interactions energy: -425.801 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.280 local terms energy: -175.819410 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -581.943290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.943290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.048345 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.079 local terms energy: -162.541563 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -571.920693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.920693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.042265 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.002 local terms energy: -155.046649 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -575.385276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.385276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458389 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.003 local terms energy: -147.494633 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -563.787257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.787257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.127575 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.003 local terms energy: -151.257345 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -562.104969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.104969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.499689 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.001 local terms energy: -144.968406 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -507.219629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.219629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.314765 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -133.873 Base-Backbone interact. energy: -1.337 local terms energy: -133.631533 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -37.809 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: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -494.689664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.689664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.716311 (E_RNA) where: Base-Base interactions energy: -356.645 where: short stacking energy: -131.355 Base-Backbone interact. energy: 0.077 local terms energy: -139.149091 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -481.190666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.190666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.776226 (E_RNA) where: Base-Base interactions energy: -365.471 where: short stacking energy: -133.546 Base-Backbone interact. energy: 0.900 local terms energy: -117.205716 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -478.368322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.368322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.612984 (E_RNA) where: Base-Base interactions energy: -349.257 where: short stacking energy: -134.666 Base-Backbone interact. energy: -0.280 local terms energy: -132.076478 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -597.253004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.253004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.387211 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.001 local terms energy: -165.313538 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -578.604930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.604930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.830954 (E_RNA) where: Base-Base interactions energy: -426.067 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.000 local terms energy: -152.930874 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -574.043801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.043801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.140282 (E_RNA) where: Base-Base interactions energy: -425.149 where: short stacking energy: -159.449 Base-Backbone interact. energy: 0.785 local terms energy: -149.776315 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -570.184449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.184449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.490709 (E_RNA) where: Base-Base interactions energy: -421.248 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.000 local terms energy: -149.242660 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -559.090516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.090516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.397451 (E_RNA) where: Base-Base interactions energy: -415.359 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.020 local terms energy: -144.018601 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -559.610155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.610155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517924 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -152.770 Base-Backbone interact. energy: -0.005 local terms energy: -159.281366 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.458 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -508.079396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.079396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.732506 (E_RNA) where: Base-Base interactions energy: -369.441 where: short stacking energy: -124.277 Base-Backbone interact. energy: -0.584 local terms energy: -139.707424 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -40.768 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: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -493.421500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.421500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.995547 (E_RNA) where: Base-Base interactions energy: -367.239 where: short stacking energy: -136.380 Base-Backbone interact. energy: 2.062 local terms energy: -132.817919 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -482.211378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.211378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.411758 (E_RNA) where: Base-Base interactions energy: -356.932 where: short stacking energy: -130.460 Base-Backbone interact. energy: -0.285 local terms energy: -130.194661 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -40.825 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: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -474.171718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.171718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.073416 (E_RNA) where: Base-Base interactions energy: -345.643 where: short stacking energy: -123.628 Base-Backbone interact. energy: 1.316 local terms energy: -131.746786 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -37.675 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: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -580.980974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.980974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.397933 (E_RNA) where: Base-Base interactions energy: -423.640 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.042 local terms energy: -157.970419 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -590.882112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.882112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.130801 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.001 local terms energy: -169.161601 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -580.000148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.000148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.117155 (E_RNA) where: Base-Base interactions energy: -424.044 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.001 local terms energy: -156.072165 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -579.963495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.963495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185555 (E_RNA) where: Base-Base interactions energy: -425.401 where: short stacking energy: -159.298 Base-Backbone interact. energy: 2.415 local terms energy: -157.199867 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -567.336851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.336851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.796292 (E_RNA) where: Base-Base interactions energy: -411.960 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.280 local terms energy: -155.556211 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -563.927442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.927442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009333 (E_RNA) where: Base-Base interactions energy: -419.505 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.002 local terms energy: -144.502329 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -515.361072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.361072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.096215 (E_RNA) where: Base-Base interactions energy: -380.919 where: short stacking energy: -138.763 Base-Backbone interact. energy: 0.007 local terms energy: -136.183647 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -36.498 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: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -504.031879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.031879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.385450 (E_RNA) where: Base-Base interactions energy: -375.231 where: short stacking energy: -133.678 Base-Backbone interact. energy: 1.276 local terms energy: -131.430793 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -37.755 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: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -493.750492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.750492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.733443 (E_RNA) where: Base-Base interactions energy: -354.326 where: short stacking energy: -129.919 Base-Backbone interact. energy: 1.540 local terms energy: -142.947302 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -39.896 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: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -474.384628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.384628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.525993 (E_RNA) where: Base-Base interactions energy: -345.643 where: short stacking energy: -127.544 Base-Backbone interact. energy: -1.356 local terms energy: -130.526851 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 3.141 (S_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: -590.019928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.019928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322808 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.288 local terms energy: -161.221649 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -588.251447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.251447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.473676 (E_RNA) where: Base-Base interactions energy: -422.786 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.001 local terms energy: -165.687576 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -585.059525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.059525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.078763 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.007 local terms energy: -158.839780 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -583.894258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.894258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.213976 (E_RNA) where: Base-Base interactions energy: -430.225 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.041 local terms energy: -153.947364 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -568.697810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.360585 (E_RNA) where: Base-Base interactions energy: -414.923 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.011 local terms energy: -154.427242 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -48.408 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: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -556.913888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.020473 (E_RNA) where: Base-Base interactions energy: -404.218 where: short stacking energy: -152.750 Base-Backbone interact. energy: 2.908 local terms energy: -156.145202 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -516.818509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.818509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.433567 (E_RNA) where: Base-Base interactions energy: -378.571 where: short stacking energy: -131.787 Base-Backbone interact. energy: -0.194 local terms energy: -138.668604 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -493.964677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.964677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.550723 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -131.243 Base-Backbone interact. energy: 0.055 local terms energy: -129.110664 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -36.715 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -495.841554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.841554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.344502 (E_RNA) where: Base-Base interactions energy: -375.686 where: short stacking energy: -138.622 Base-Backbone interact. energy: 10.738 local terms energy: -131.396676 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -41.368 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -479.857789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.857789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.635537 (E_RNA) where: Base-Base interactions energy: -354.556 where: short stacking energy: -130.686 Base-Backbone interact. energy: 1.447 local terms energy: -132.526366 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -598.045857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.045857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.264242 (E_RNA) where: Base-Base interactions energy: -433.377 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.003 local terms energy: -164.883948 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -587.631831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.631831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.928388 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.000 local terms energy: -159.216162 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -580.699413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.699413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.802995 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.003 local terms energy: -159.223557 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -573.645613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.645613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.783126 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.001 local terms energy: -153.152161 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -560.692865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.692865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.186756 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.047 local terms energy: -150.198657 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -558.583316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.583316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.975785 (E_RNA) where: Base-Base interactions energy: -407.118 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.001 local terms energy: -151.857308 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -491.282042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.282042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.448201 (E_RNA) where: Base-Base interactions energy: -362.535 where: short stacking energy: -134.541 Base-Backbone interact. energy: 4.527 local terms energy: -134.439704 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -38.497 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: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -483.892740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.892740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.621949 (E_RNA) where: Base-Base interactions energy: -362.172 where: short stacking energy: -136.484 Base-Backbone interact. energy: 0.405 local terms energy: -123.854499 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -489.021387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.021387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.523439 (E_RNA) where: Base-Base interactions energy: -357.762 where: short stacking energy: -128.873 Base-Backbone interact. energy: 0.285 local terms energy: -135.046463 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -481.009261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.009261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.106210 (E_RNA) where: Base-Base interactions energy: -348.465 where: short stacking energy: -120.782 Base-Backbone interact. energy: 1.431 local terms energy: -135.071782 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -35.295 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: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -596.610943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.610943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726613 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.006 local terms energy: -167.856225 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -592.457586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.457586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.875826 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.001 local terms energy: -166.497731 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.728 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: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -582.757652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.757652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.211937 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.003 local terms energy: -163.809855 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -572.837939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.837939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.393556 (E_RNA) where: Base-Base interactions energy: -413.075 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.123 local terms energy: -162.184960 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -576.801007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.094337 (E_RNA) where: Base-Base interactions energy: -422.204 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.002 local terms energy: -154.888373 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -553.645466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.645466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.966241 (E_RNA) where: Base-Base interactions energy: -396.200 where: short stacking energy: -146.752 Base-Backbone interact. energy: -0.003 local terms energy: -157.763636 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -474.484010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.484010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.534849 (E_RNA) where: Base-Base interactions energy: -342.218 where: short stacking energy: -118.377 Base-Backbone interact. energy: -0.538 local terms energy: -132.779200 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -35.460 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: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -501.991667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.991667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.943707 (E_RNA) where: Base-Base interactions energy: -377.589 where: short stacking energy: -132.940 Base-Backbone interact. energy: 0.436 local terms energy: -126.789952 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -499.156097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.156097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.972790 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -121.894 Base-Backbone interact. energy: -1.521 local terms energy: -145.868007 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -477.266214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.266214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.794204 (E_RNA) where: Base-Base interactions energy: -357.985 where: short stacking energy: -135.387 Base-Backbone interact. energy: 0.673 local terms energy: -124.482403 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 4.528 (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: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -596.865064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.865064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110110 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.000 local terms energy: -162.005973 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -590.933904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.933904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.527785 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.122 local terms energy: -165.300615 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -584.709078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.709078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.034419 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.401 local terms energy: -158.863643 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -570.856013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.856013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.419179 (E_RNA) where: Base-Base interactions energy: -412.161 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.004 local terms energy: -160.442998 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -572.202954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.202954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.535912 (E_RNA) where: Base-Base interactions energy: -419.747 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.001 local terms energy: -152.787589 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -568.281828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.281828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.598453 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.001 local terms energy: -152.234455 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -490.999187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.999187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.998960 (E_RNA) where: Base-Base interactions energy: -373.366 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.818 local terms energy: -121.815273 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 5.000 (S_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: 392 Temperature: 1.250000 Total energy: -482.409426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.409426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.038144 (E_RNA) where: Base-Base interactions energy: -353.807 where: short stacking energy: -123.182 Base-Backbone interact. energy: 3.552 local terms energy: -132.783998 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -476.763771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.763771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.987606 (E_RNA) where: Base-Base interactions energy: -358.500 where: short stacking energy: -135.242 Base-Backbone interact. energy: -0.110 local terms energy: -121.377489 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -459.142176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.142176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.782287 (E_RNA) where: Base-Base interactions energy: -350.901 where: short stacking energy: -119.675 Base-Backbone interact. energy: -0.116 local terms energy: -110.765271 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -31.257 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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -594.751896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.751896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.923619 (E_RNA) where: Base-Base interactions energy: -429.727 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.001 local terms energy: -165.196156 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -580.750380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.279098 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.010 local terms energy: -158.972612 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -48.244 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: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -577.051419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.051419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.511081 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.123 local terms energy: -159.945236 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -49.267 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: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -568.287708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.287708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.795618 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -154.232 Base-Backbone interact. energy: -0.004 local terms energy: -158.570519 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -569.583558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.583558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.889663 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.001 local terms energy: -160.268530 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -563.111690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.111690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.395760 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.008 local terms energy: -148.938637 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -511.759902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.759902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.387992 (E_RNA) where: Base-Base interactions energy: -379.451 where: short stacking energy: -143.563 Base-Backbone interact. energy: 3.109 local terms energy: -137.046663 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -39.229 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: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -499.376607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.376607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.790952 (E_RNA) where: Base-Base interactions energy: -368.124 where: short stacking energy: -135.622 Base-Backbone interact. energy: -0.282 local terms energy: -132.384714 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -485.400002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.400002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.854113 (E_RNA) where: Base-Base interactions energy: -352.563 where: short stacking energy: -127.510 Base-Backbone interact. energy: 0.729 local terms energy: -134.020148 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -36.303 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: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -434.890556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.890556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.668639 (E_RNA) where: Base-Base interactions energy: -329.626 where: short stacking energy: -116.926 Base-Backbone interact. energy: 2.510 local terms energy: -117.553537 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -10.359 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 9.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -593.446625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.446625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767798 (E_RNA) where: Base-Base interactions energy: -422.327 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.004 local terms energy: -171.436941 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -590.374209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.374209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.420876 (E_RNA) where: Base-Base interactions energy: -426.345 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.001 local terms energy: -164.075104 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -579.848956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.848956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.078477 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.001 local terms energy: -158.588051 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -565.902355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.902355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.136441 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.001 local terms energy: -147.874248 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -575.155562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.155562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.624694 (E_RNA) where: Base-Base interactions energy: -411.488 where: short stacking energy: -159.415 Base-Backbone interact. energy: 0.522 local terms energy: -164.658801 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -567.319620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.319620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.359763 (E_RNA) where: Base-Base interactions energy: -412.745 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.011 local terms energy: -155.604218 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -50.613 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: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -502.568380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.568380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.496037 (E_RNA) where: Base-Base interactions energy: -377.903 where: short stacking energy: -138.667 Base-Backbone interact. energy: 2.094 local terms energy: -129.687532 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -485.383014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.383014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.204025 (E_RNA) where: Base-Base interactions energy: -359.046 where: short stacking energy: -130.619 Base-Backbone interact. energy: -0.692 local terms energy: -128.466075 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -39.573 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: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -480.703696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.703696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.659702 (E_RNA) where: Base-Base interactions energy: -370.488 where: short stacking energy: -136.573 Base-Backbone interact. energy: 2.546 local terms energy: -113.717328 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -453.653650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.653650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.259561 (E_RNA) where: Base-Base interactions energy: -331.723 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.379 local terms energy: -126.157716 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 4.606 (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: 395 Temperature: 0.900000 Total energy: -587.358976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.358976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.570181 (E_RNA) where: Base-Base interactions energy: -417.954 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.022 local terms energy: -169.594322 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -578.264117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.264117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594383 (E_RNA) where: Base-Base interactions energy: -419.747 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.002 local terms energy: -158.844889 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -587.085495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.085495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.328106 (E_RNA) where: Base-Base interactions energy: -430.100 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.000 local terms energy: -157.227828 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -581.866731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.866731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.988155 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.002 local terms energy: -165.365533 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -569.057253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.057253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.249732 (E_RNA) where: Base-Base interactions energy: -410.349 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.001 local terms energy: -158.899834 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -560.094497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.094497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.727191 (E_RNA) where: Base-Base interactions energy: -409.135 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.319 local terms energy: -151.272828 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -491.498970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.498970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.439022 (E_RNA) where: Base-Base interactions energy: -367.266 where: short stacking energy: -132.267 Base-Backbone interact. energy: 0.074 local terms energy: -127.247297 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 2.940 (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: 395 Temperature: 1.250000 Total energy: -497.480496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.480496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.299937 (E_RNA) where: Base-Base interactions energy: -359.092 where: short stacking energy: -122.896 Base-Backbone interact. energy: -0.988 local terms energy: -138.219992 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -35.772 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: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -475.534505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.534505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.615549 (E_RNA) where: Base-Base interactions energy: -353.783 where: short stacking energy: -131.137 Base-Backbone interact. energy: 4.095 local terms energy: -126.927770 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -34.425 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: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -478.991911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.991911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.220083 (E_RNA) where: Base-Base interactions energy: -357.554 where: short stacking energy: -132.236 Base-Backbone interact. energy: 0.510 local terms energy: -126.175857 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 4.228 (S_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: 396 Temperature: 0.900000 Total energy: -590.501347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.808982 (E_RNA) where: Base-Base interactions energy: -429.821 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.015 local terms energy: -160.972916 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -581.562392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.562392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.897209 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.001 local terms energy: -157.883042 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -579.389516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.589490 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.003 local terms energy: -163.576616 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -579.481811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.481811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.991670 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.205 local terms energy: -162.627459 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -564.904304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.904304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.016225 (E_RNA) where: Base-Base interactions energy: -413.630 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.001 local terms energy: -151.385978 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -553.168196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.168196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.784134 (E_RNA) where: Base-Base interactions energy: -411.787 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.052 local terms energy: -141.945997 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -47.817 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: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -503.100374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.100374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.516076 (E_RNA) where: Base-Base interactions energy: -369.849 where: short stacking energy: -136.572 Base-Backbone interact. energy: -0.317 local terms energy: -136.350310 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -495.472710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.472710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.096264 (E_RNA) where: Base-Base interactions energy: -360.342 where: short stacking energy: -133.570 Base-Backbone interact. energy: -0.396 local terms energy: -136.358666 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -35.827 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -481.184074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.184074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.138823 (E_RNA) where: Base-Base interactions energy: -355.403 where: short stacking energy: -133.855 Base-Backbone interact. energy: 0.093 local terms energy: -126.828398 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -33.974 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: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -467.116379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.116379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.747669 (E_RNA) where: Base-Base interactions energy: -352.370 where: short stacking energy: -120.610 Base-Backbone interact. energy: 0.265 local terms energy: -115.643142 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -39.158 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: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -594.554212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.554212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.658167 (E_RNA) where: Base-Base interactions energy: -436.500 where: short stacking energy: -172.540 Base-Backbone interact. energy: -0.012 local terms energy: -158.146757 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -589.575544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.575544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.944834 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.001 local terms energy: -159.524518 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -578.086881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.086881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.332778 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.018 local terms energy: -163.429655 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -576.614751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.614751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.766370 (E_RNA) where: Base-Base interactions energy: -425.334 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.148 local terms energy: -151.284425 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -559.555832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.555832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.719893 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.580 local terms energy: -152.707674 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -556.573025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.072399 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.002 local terms energy: -147.442613 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -508.588825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.588825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.378960 (E_RNA) where: Base-Base interactions energy: -379.510 where: short stacking energy: -140.607 Base-Backbone interact. energy: 0.844 local terms energy: -136.712757 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 6.790 (S_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: 397 Temperature: 1.250000 Total energy: -490.464526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.464526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.461819 (E_RNA) where: Base-Base interactions energy: -363.787 where: short stacking energy: -129.205 Base-Backbone interact. energy: -1.383 local terms energy: -129.292101 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 3.997 (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: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -488.184054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.184054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.801561 (E_RNA) where: Base-Base interactions energy: -356.127 where: short stacking energy: -132.908 Base-Backbone interact. energy: -0.516 local terms energy: -133.158624 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -36.873 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: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -486.048232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.048232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.735066 (E_RNA) where: Base-Base interactions energy: -353.444 where: short stacking energy: -123.079 Base-Backbone interact. energy: -0.591 local terms energy: -135.700525 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -598.915212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.915212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.507050 (E_RNA) where: Base-Base interactions energy: -424.421 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.731 local terms energy: -174.354413 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.134 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: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -583.915214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.915214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.137919 (E_RNA) where: Base-Base interactions energy: -426.412 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.000 local terms energy: -157.725791 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -590.363456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.363456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.648118 (E_RNA) where: Base-Base interactions energy: -431.958 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.001 local terms energy: -158.688796 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -566.416199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.416199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.216514 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.010 local terms energy: -151.274315 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.623 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: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -568.530620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.530620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.168800 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.001 local terms energy: -149.939008 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -49.378 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: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -560.006782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.006782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.339198 (E_RNA) where: Base-Base interactions energy: -407.974 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.015 local terms energy: -152.624257 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -523.505662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.505662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.416116 (E_RNA) where: Base-Base interactions energy: -380.640 where: short stacking energy: -137.022 Base-Backbone interact. energy: 0.197 local terms energy: -144.972892 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -40.739 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: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -482.908802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.908802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.359287 (E_RNA) where: Base-Base interactions energy: -360.097 where: short stacking energy: -128.575 Base-Backbone interact. energy: -0.770 local terms energy: -122.492909 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -475.137847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.137847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.449359 (E_RNA) where: Base-Base interactions energy: -336.424 where: short stacking energy: -118.780 Base-Backbone interact. energy: -0.037 local terms energy: -142.988838 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -473.064388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.064388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.266006 (E_RNA) where: Base-Base interactions energy: -348.735 where: short stacking energy: -118.365 Base-Backbone interact. energy: -1.576 local terms energy: -123.955053 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -597.480876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.480876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.037873 (E_RNA) where: Base-Base interactions energy: -433.510 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.011 local terms energy: -164.516683 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -588.559659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.559659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.694940 (E_RNA) where: Base-Base interactions energy: -425.624 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.001 local terms energy: -163.069770 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -47.720 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: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -578.774199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.774199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.989997 (E_RNA) where: Base-Base interactions energy: -422.231 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.043 local terms energy: -156.716340 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -577.257488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.257488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.514170 (E_RNA) where: Base-Base interactions energy: -429.986 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.000 local terms energy: -147.527273 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -49.117 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: 399 Temperature: 1.100000 Total energy: -552.861964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.861964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.060698 (E_RNA) where: Base-Base interactions energy: -412.023 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.008 local terms energy: -141.029435 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -562.332463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.332463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.376028 (E_RNA) where: Base-Base interactions energy: -404.830 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.002 local terms energy: -157.544066 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -498.121303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.121303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.644287 (E_RNA) where: Base-Base interactions energy: -370.910 where: short stacking energy: -135.701 Base-Backbone interact. energy: -0.512 local terms energy: -130.222325 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -468.129106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.129106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.972258 (E_RNA) where: Base-Base interactions energy: -344.649 where: short stacking energy: -128.522 Base-Backbone interact. energy: -1.152 local terms energy: -125.171239 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -36.633 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: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -482.314327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.314327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.968080 (E_RNA) where: Base-Base interactions energy: -361.727 where: short stacking energy: -125.497 Base-Backbone interact. energy: -0.094 local terms energy: -125.146877 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 4.654 (S_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: 399 Temperature: 1.350000 Total energy: -481.786828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.786828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.466763 (E_RNA) where: Base-Base interactions energy: -369.279 where: short stacking energy: -136.669 Base-Backbone interact. energy: -0.771 local terms energy: -112.416876 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -594.823638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993439 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.077 local terms energy: -164.938280 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -593.664827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.664827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.821967 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.001 local terms energy: -169.218123 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -581.324910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.324910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.592854 (E_RNA) where: Base-Base interactions energy: -422.164 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.000 local terms energy: -159.428785 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -576.949188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.949188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.448757 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.018 local terms energy: -150.758422 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -49.431 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: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -572.692877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.692877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.884482 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.768 local terms energy: -149.955121 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -554.764895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.764895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.575452 (E_RNA) where: Base-Base interactions energy: -401.552 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.591 local terms energy: -153.432818 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -47.700 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: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -497.017876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.017876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.503670 (E_RNA) where: Base-Base interactions energy: -370.628 where: short stacking energy: -135.607 Base-Backbone interact. energy: 0.907 local terms energy: -130.782176 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 3.486 (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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -488.090266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.090266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.161504 (E_RNA) where: Base-Base interactions energy: -355.764 where: short stacking energy: -125.249 Base-Backbone interact. energy: -0.803 local terms energy: -132.593842 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -37.181 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: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -498.983356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.983356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.960038 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -130.917 Base-Backbone interact. energy: -2.159 local terms energy: -134.123116 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -486.922693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.922693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.488877 (E_RNA) where: Base-Base interactions energy: -363.244 where: short stacking energy: -137.599 Base-Backbone interact. energy: 2.008 local terms energy: -127.253407 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -36.628 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: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -596.002787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.002787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.562061 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.000 local terms energy: -171.726937 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -589.418820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.418820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.735492 (E_RNA) where: Base-Base interactions energy: -424.078 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.000 local terms energy: -165.657266 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -573.262607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.262607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.566636 (E_RNA) where: Base-Base interactions energy: -415.424 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.415 local terms energy: -157.727518 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -581.866349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.866349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543531 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.002 local terms energy: -161.451715 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -50.334 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: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -564.682278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.682278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.393311 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.002 local terms energy: -150.795520 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -553.922340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.922340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.335066 (E_RNA) where: Base-Base interactions energy: -402.949 where: short stacking energy: -153.015 Base-Backbone interact. energy: -0.001 local terms energy: -151.384686 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -512.364849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.364849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.627585 (E_RNA) where: Base-Base interactions energy: -372.913 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.662 local terms energy: -140.052034 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -42.747 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: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -489.698051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.698051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.855112 (E_RNA) where: Base-Base interactions energy: -359.583 where: short stacking energy: -129.333 Base-Backbone interact. energy: 1.661 local terms energy: -135.933740 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -486.218479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.218479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.815178 (E_RNA) where: Base-Base interactions energy: -360.286 where: short stacking energy: -129.514 Base-Backbone interact. energy: -1.832 local terms energy: -125.697383 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -38.027 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: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -464.970659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.970659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.197951 (E_RNA) where: Base-Base interactions energy: -351.801 where: short stacking energy: -125.525 Base-Backbone interact. energy: -0.641 local terms energy: -115.755497 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -589.099627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.263451 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.000 local terms energy: -165.422240 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -582.849345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.849345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929015 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.001 local terms energy: -152.078187 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -585.283403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.283403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.421072 (E_RNA) where: Base-Base interactions energy: -423.142 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.041 local terms energy: -162.282877 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -573.803811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.803811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.464813 (E_RNA) where: Base-Base interactions energy: -418.197 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.001 local terms energy: -156.267482 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -48.816 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: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -561.606036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.606036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.671466 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.002 local terms energy: -153.788258 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -544.837137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.837137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.337882 (E_RNA) where: Base-Base interactions energy: -410.924 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.001 local terms energy: -134.413146 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -47.482 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: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -497.740776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.740776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.559548 (E_RNA) where: Base-Base interactions energy: -358.055 where: short stacking energy: -126.940 Base-Backbone interact. energy: -0.376 local terms energy: -141.129309 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -494.883143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.883143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.926388 (E_RNA) where: Base-Base interactions energy: -361.123 where: short stacking energy: -131.304 Base-Backbone interact. energy: -2.508 local terms energy: -132.295914 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -492.220678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.220678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.146319 (E_RNA) where: Base-Base interactions energy: -369.414 where: short stacking energy: -131.067 Base-Backbone interact. energy: -0.471 local terms energy: -125.260905 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -472.611268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.611268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.581587 (E_RNA) where: Base-Base interactions energy: -344.705 where: short stacking energy: -128.921 Base-Backbone interact. energy: -0.248 local terms energy: -129.628272 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -39.148 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: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -589.912042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.912042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162895 (E_RNA) where: Base-Base interactions energy: -425.558 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.002 local terms energy: -164.603467 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -585.736047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.736047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043446 (E_RNA) where: Base-Base interactions energy: -429.522 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.244 local terms energy: -156.276879 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -575.393372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.393372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709126 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.001 local terms energy: -152.477913 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -574.826368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.069200 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.002 local terms energy: -159.745745 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -566.629457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.629457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.728517 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.041 local terms energy: -155.047608 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -533.914176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.914176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.100261 (E_RNA) where: Base-Base interactions energy: -398.106 where: short stacking energy: -143.563 Base-Backbone interact. energy: 2.719 local terms energy: -138.713132 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -559.002506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.002506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260193 (E_RNA) where: Base-Base interactions energy: -414.793 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.001 local terms energy: -147.250248 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -487.813727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.813727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.976724 (E_RNA) where: Base-Base interactions energy: -358.928 where: short stacking energy: -128.426 Base-Backbone interact. energy: -0.688 local terms energy: -133.360012 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -38.091 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -491.952405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.952405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.756173 (E_RNA) where: Base-Base interactions energy: -366.316 where: short stacking energy: -130.782 Base-Backbone interact. energy: 1.869 local terms energy: -128.309026 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -35.549 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -468.469199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.469199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.977112 (E_RNA) where: Base-Base interactions energy: -348.903 where: short stacking energy: -126.670 Base-Backbone interact. energy: 0.839 local terms energy: -122.912874 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -590.472893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.472893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779294 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -165.672 Base-Backbone interact. energy: -0.001 local terms energy: -160.063325 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -47.698 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: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -587.055078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.055078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.725104 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -162.055 Base-Backbone interact. energy: 0.323 local terms energy: -166.093357 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -50.485 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: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -582.730519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.730519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.026076 (E_RNA) where: Base-Base interactions energy: -417.794 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.166 local terms energy: -165.066534 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -571.372751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.372751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.754540 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.576 local terms energy: -153.713523 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -48.554 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: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -559.915920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.915920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.475905 (E_RNA) where: Base-Base interactions energy: -414.365 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.053 local terms energy: -146.057643 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.830 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: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -517.781128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.781128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.142417 (E_RNA) where: Base-Base interactions energy: -379.748 where: short stacking energy: -136.647 Base-Backbone interact. energy: -0.024 local terms energy: -139.369923 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -551.665455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.665455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.137944 (E_RNA) where: Base-Base interactions energy: -406.828 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.003 local terms energy: -147.259537 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -496.724499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.724499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.381305 (E_RNA) where: Base-Base interactions energy: -372.034 where: short stacking energy: -132.244 Base-Backbone interact. energy: -1.902 local terms energy: -125.445510 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -477.739440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.739440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.581150 (E_RNA) where: Base-Base interactions energy: -358.017 where: short stacking energy: -118.420 Base-Backbone interact. energy: -0.552 local terms energy: -120.012261 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -34.323 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: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -473.728288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.728288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.671686 (E_RNA) where: Base-Base interactions energy: -358.067 where: short stacking energy: -124.772 Base-Backbone interact. energy: 0.680 local terms energy: -117.284952 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -36.948 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: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -590.325353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.325353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.730532 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.002 local terms energy: -160.902111 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -593.925306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.925306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.012933 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.006 local terms energy: -165.673852 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -582.482444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.482444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.781876 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.000 local terms energy: -167.270163 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -569.091765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.091765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868132 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.002 local terms energy: -161.344801 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -567.912829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.912829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.474973 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.003 local terms energy: -151.765109 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -47.845 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: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -562.878924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.878924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.064964 (E_RNA) where: Base-Base interactions energy: -415.186 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.043 local terms energy: -147.836290 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -530.560503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.560503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.754724 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -147.125 Base-Backbone interact. energy: 0.559 local terms energy: -134.567421 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -482.294228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.294228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.205981 (E_RNA) where: Base-Base interactions energy: -371.989 where: short stacking energy: -135.972 Base-Backbone interact. energy: 0.465 local terms energy: -114.682539 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 3.912 (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: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -495.170006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.170006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.713881 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -134.118 Base-Backbone interact. energy: -1.475 local terms energy: -113.683289 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -454.256111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.256111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.289186 (E_RNA) where: Base-Base interactions energy: -337.845 where: short stacking energy: -110.153 Base-Backbone interact. energy: 0.167 local terms energy: -119.611226 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -593.017236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.017236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306319 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.000 local terms energy: -174.197245 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -586.225388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.225388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.487057 (E_RNA) where: Base-Base interactions energy: -434.125 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.001 local terms energy: -152.361144 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -592.545080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.545080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.592150 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.156 local terms energy: -166.709998 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -573.859441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.859441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.191056 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.001 local terms energy: -153.163436 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -565.277172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.277172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.638005 (E_RNA) where: Base-Base interactions energy: -413.588 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.001 local terms energy: -152.049182 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -561.384145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.384145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.574240 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.008 local terms energy: -145.608204 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -503.965072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.965072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.327787 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -139.217 Base-Backbone interact. energy: -0.895 local terms energy: -126.637741 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -40.038 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: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -486.069126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.069126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.854185 (E_RNA) where: Base-Base interactions energy: -363.736 where: short stacking energy: -128.622 Base-Backbone interact. energy: 0.945 local terms energy: -126.063507 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -471.892300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.892300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.795643 (E_RNA) where: Base-Base interactions energy: -345.542 where: short stacking energy: -122.559 Base-Backbone interact. energy: 1.152 local terms energy: -130.405457 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -453.857032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.857032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.548711 (E_RNA) where: Base-Base interactions energy: -337.570 where: short stacking energy: -119.315 Base-Backbone interact. energy: 0.471 local terms energy: -118.449901 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -35.273 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: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -596.805190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.805190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.300738 (E_RNA) where: Base-Base interactions energy: -436.282 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.394 local terms energy: -160.624390 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -586.934518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.934518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.240454 (E_RNA) where: Base-Base interactions energy: -426.277 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.239 local terms energy: -160.724711 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -571.663975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.663975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.060509 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.005 local terms energy: -153.915342 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -579.896328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.896328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.240946 (E_RNA) where: Base-Base interactions energy: -415.711 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.001 local terms energy: -164.529158 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -562.540043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.540043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.162759 (E_RNA) where: Base-Base interactions energy: -414.614 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.011 local terms energy: -148.537606 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -557.039337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.039337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.531444 (E_RNA) where: Base-Base interactions energy: -413.041 where: short stacking energy: -155.308 Base-Backbone interact. energy: -0.167 local terms energy: -144.637114 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -526.680041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.680041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.089763 (E_RNA) where: Base-Base interactions energy: -376.904 where: short stacking energy: -126.946 Base-Backbone interact. energy: -2.015 local terms energy: -148.171372 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -486.990391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.990391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.513479 (E_RNA) where: Base-Base interactions energy: -366.800 where: short stacking energy: -136.458 Base-Backbone interact. energy: -1.039 local terms energy: -122.674719 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -491.605268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.605268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.750344 (E_RNA) where: Base-Base interactions energy: -363.180 where: short stacking energy: -132.061 Base-Backbone interact. energy: -0.315 local terms energy: -129.255134 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -35.287 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: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -449.122150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.122150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.467415 (E_RNA) where: Base-Base interactions energy: -333.833 where: short stacking energy: -117.739 Base-Backbone interact. energy: -1.874 local terms energy: -117.760813 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -589.611216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.611216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.991122 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.003 local terms energy: -158.551985 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -591.622063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.622063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.869227 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.575 local terms energy: -160.454332 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -586.178083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.178083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338002 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.292 local terms energy: -162.173757 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -578.565076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.565076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.104750 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.002 local terms energy: -152.224465 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -562.155515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.544539 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.001 local terms energy: -142.913793 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -551.342967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.342967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.972175 (E_RNA) where: Base-Base interactions energy: -402.641 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.158 local terms energy: -149.172835 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -496.968082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.968082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.632936 (E_RNA) where: Base-Base interactions energy: -363.510 where: short stacking energy: -132.262 Base-Backbone interact. energy: -0.285 local terms energy: -133.837051 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -35.620 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: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -495.185905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.185905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.361612 (E_RNA) where: Base-Base interactions energy: -365.867 where: short stacking energy: -131.829 Base-Backbone interact. energy: -0.490 local terms energy: -130.004537 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -496.352374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.352374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.071780 (E_RNA) where: Base-Base interactions energy: -360.305 where: short stacking energy: -138.736 Base-Backbone interact. energy: 3.350 local terms energy: -140.117103 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -39.883 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: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -466.538275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.538275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.980470 (E_RNA) where: Base-Base interactions energy: -337.388 where: short stacking energy: -116.569 Base-Backbone interact. energy: -0.303 local terms energy: -132.289207 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -589.159155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.159155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.466867 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.000 local terms energy: -162.080920 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -596.828089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.828089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.034381 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.632 local terms energy: -171.216383 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -583.142719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.142719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.259455 (E_RNA) where: Base-Base interactions energy: -425.766 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.001 local terms energy: -157.492302 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -570.938655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.938655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.380923 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.004 local terms energy: -153.858041 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -568.173596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.173596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.376687 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.001 local terms energy: -154.555906 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -554.078494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.078494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.367033 (E_RNA) where: Base-Base interactions energy: -398.460 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.045 local terms energy: -155.862419 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -498.205372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.205372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.748863 (E_RNA) where: Base-Base interactions energy: -366.195 where: short stacking energy: -126.453 Base-Backbone interact. energy: 0.152 local terms energy: -133.705349 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -34.112 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: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -498.018621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.018621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.827111 (E_RNA) where: Base-Base interactions energy: -366.213 where: short stacking energy: -130.132 Base-Backbone interact. energy: -1.406 local terms energy: -131.405883 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -472.591964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.591964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.802135 (E_RNA) where: Base-Base interactions energy: -357.390 where: short stacking energy: -131.701 Base-Backbone interact. energy: 7.370 local terms energy: -124.782075 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -35.751 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: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -433.218111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.218111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.583642 (E_RNA) where: Base-Base interactions energy: -326.655 where: short stacking energy: -111.499 Base-Backbone interact. energy: -0.910 local terms energy: -111.018524 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -593.158633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.158633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.424805 (E_RNA) where: Base-Base interactions energy: -421.097 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.006 local terms energy: -172.321627 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -52.612 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -586.363883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.363883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.474932 (E_RNA) where: Base-Base interactions energy: -427.533 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.008 local terms energy: -158.933194 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -584.490044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.490044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.869666 (E_RNA) where: Base-Base interactions energy: -425.009 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.001 local terms energy: -159.859652 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -570.904221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.904221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.178729 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.006 local terms energy: -149.960925 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -558.466994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.466994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.756885 (E_RNA) where: Base-Base interactions energy: -402.452 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.157 local terms energy: -156.148139 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -560.265791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.265791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.850081 (E_RNA) where: Base-Base interactions energy: -413.493 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.002 local terms energy: -147.354683 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.253 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: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -511.810091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.810091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.084808 (E_RNA) where: Base-Base interactions energy: -372.848 where: short stacking energy: -127.489 Base-Backbone interact. energy: -1.203 local terms energy: -138.033694 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -489.309516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.309516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.342245 (E_RNA) where: Base-Base interactions energy: -362.925 where: short stacking energy: -134.882 Base-Backbone interact. energy: -1.436 local terms energy: -127.980907 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -462.910133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.910133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.525280 (E_RNA) where: Base-Base interactions energy: -338.407 where: short stacking energy: -124.440 Base-Backbone interact. energy: -0.101 local terms energy: -126.017546 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -34.947 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: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -441.128621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.128621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.820141 (E_RNA) where: Base-Base interactions energy: -324.400 where: short stacking energy: -116.144 Base-Backbone interact. energy: 0.353 local terms energy: -127.773336 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 10.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -588.056557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.056557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.291636 (E_RNA) where: Base-Base interactions energy: -417.647 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.021 local terms energy: -171.083014 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -584.997598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.997598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.687601 (E_RNA) where: Base-Base interactions energy: -421.131 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.002 local terms energy: -164.554911 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -580.588944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.588944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.652518 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -157.484 Base-Backbone interact. energy: -0.003 local terms energy: -153.079041 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -567.991440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.991440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.327091 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.001 local terms energy: -148.771507 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -558.764677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.989384 (E_RNA) where: Base-Base interactions energy: -405.842 where: short stacking energy: -151.895 Base-Backbone interact. energy: -0.244 local terms energy: -152.903766 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -556.417969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.417969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.876617 (E_RNA) where: Base-Base interactions energy: -404.365 where: short stacking energy: -151.803 Base-Backbone interact. energy: -0.002 local terms energy: -152.509579 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -521.737226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.737226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.240375 (E_RNA) where: Base-Base interactions energy: -388.212 where: short stacking energy: -139.510 Base-Backbone interact. energy: 0.640 local terms energy: -136.667913 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -497.385013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.385013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.703999 (E_RNA) where: Base-Base interactions energy: -367.596 where: short stacking energy: -133.401 Base-Backbone interact. energy: 2.819 local terms energy: -133.927266 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -36.866 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -479.199933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.199933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.872137 (E_RNA) where: Base-Base interactions energy: -356.600 where: short stacking energy: -135.754 Base-Backbone interact. energy: -0.047 local terms energy: -124.224849 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -37.648 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: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -431.436519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.436519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.347284 (E_RNA) where: Base-Base interactions energy: -312.205 where: short stacking energy: -124.222 Base-Backbone interact. energy: 1.256 local terms energy: -133.398474 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 12.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -592.578011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.578011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879857 (E_RNA) where: Base-Base interactions energy: -423.251 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.001 local terms energy: -169.627678 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -596.507930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.507930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.660627 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.001 local terms energy: -165.046454 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -582.985509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.985509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.154264 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -164.601 Base-Backbone interact. energy: -0.123 local terms energy: -162.796059 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -52.799 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -580.148507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.148507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.388070 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.122 local terms energy: -162.342082 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -570.184794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.184794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.556356 (E_RNA) where: Base-Base interactions energy: -417.881 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.122 local terms energy: -152.552825 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -557.619831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.619831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080668 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.001 local terms energy: -138.543016 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -49.454 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: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -502.065069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.065069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.484597 (E_RNA) where: Base-Base interactions energy: -359.997 where: short stacking energy: -130.008 Base-Backbone interact. energy: 0.253 local terms energy: -143.741137 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -39.946 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: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -487.532703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.532703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.626321 (E_RNA) where: Base-Base interactions energy: -362.724 where: short stacking energy: -136.203 Base-Backbone interact. energy: -2.223 local terms energy: -123.679698 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -37.922 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: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -435.323865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.323865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.090742 (E_RNA) where: Base-Base interactions energy: -318.817 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.197 local terms energy: -122.077491 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -475.528499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.528499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.030101 (E_RNA) where: Base-Base interactions energy: -355.310 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.300 local terms energy: -122.420701 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -35.513 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: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -591.004487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.070438 (E_RNA) where: Base-Base interactions energy: -428.154 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.001 local terms energy: -162.914867 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -593.117503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.117503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614651 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.001 local terms energy: -170.085590 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -51.250 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: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -585.986239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.986239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.269392 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.001 local terms energy: -156.581211 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -568.922537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.922537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.086325 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.041 local terms energy: -155.160600 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -571.014335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.256236 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.001 local terms energy: -158.992827 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -553.615698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.615698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.070629 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.041 local terms energy: -152.509972 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -505.643410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.643410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.665835 (E_RNA) where: Base-Base interactions energy: -362.016 where: short stacking energy: -127.644 Base-Backbone interact. energy: 0.358 local terms energy: -145.007239 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -36.951 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: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -484.575998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.575998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.314865 (E_RNA) where: Base-Base interactions energy: -365.616 where: short stacking energy: -133.129 Base-Backbone interact. energy: 0.235 local terms energy: -120.580214 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -446.516395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.516395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.494449 (E_RNA) where: Base-Base interactions energy: -333.178 where: short stacking energy: -119.880 Base-Backbone interact. energy: -2.177 local terms energy: -115.139614 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -32.824 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -458.262990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.262990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.400211 (E_RNA) where: Base-Base interactions energy: -332.526 where: short stacking energy: -126.507 Base-Backbone interact. energy: -0.261 local terms energy: -130.613975 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -588.166919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.166919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.423918 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.486 local terms energy: -161.623544 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -588.518979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.518979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.656462 (E_RNA) where: Base-Base interactions energy: -423.063 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.001 local terms energy: -165.592007 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -580.459536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.550801 (E_RNA) where: Base-Base interactions energy: -408.750 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.001 local terms energy: -171.799098 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -580.045047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.045047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.373745 (E_RNA) where: Base-Base interactions energy: -418.528 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.163 local terms energy: -161.980683 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -570.896827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.896827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316281 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.002 local terms energy: -160.604987 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -47.876 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: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -556.466191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.466191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.700072 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.314 local terms energy: -151.651587 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -493.277718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.277718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.513226 (E_RNA) where: Base-Base interactions energy: -380.503 where: short stacking energy: -135.371 Base-Backbone interact. energy: 1.792 local terms energy: -114.802301 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -486.455170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.455170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.273721 (E_RNA) where: Base-Base interactions energy: -349.901 where: short stacking energy: -122.861 Base-Backbone interact. energy: 5.855 local terms energy: -144.227698 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -485.835545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.835545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.408858 (E_RNA) where: Base-Base interactions energy: -355.091 where: short stacking energy: -131.759 Base-Backbone interact. energy: -1.070 local terms energy: -132.247870 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -38.673 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: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -410.091248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.091248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.766445 (E_RNA) where: Base-Base interactions energy: -297.473 where: short stacking energy: -107.148 Base-Backbone interact. energy: 1.870 local terms energy: -119.163517 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -593.688200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.688200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.805451 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.033 local terms energy: -164.184239 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -583.733655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.733655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.911072 (E_RNA) where: Base-Base interactions energy: -425.337 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.000 local terms energy: -158.574159 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -585.081255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.313517 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.001 local terms energy: -162.903761 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -577.199954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.199954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.603986 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -158.910 Base-Backbone interact. energy: 0.761 local terms energy: -162.172744 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -51.461 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: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -563.499273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.499273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.612430 (E_RNA) where: Base-Base interactions energy: -410.808 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.001 local terms energy: -152.803874 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -560.599660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.599660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.113695 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.227 local terms energy: -147.781477 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -489.890941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.890941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.677899 (E_RNA) where: Base-Base interactions energy: -353.562 where: short stacking energy: -133.404 Base-Backbone interact. energy: 0.470 local terms energy: -138.585798 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -36.615 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: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -490.761244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.761244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.757704 (E_RNA) where: Base-Base interactions energy: -356.421 where: short stacking energy: -119.948 Base-Backbone interact. energy: -0.555 local terms energy: -134.782405 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -484.158888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.158888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.155136 (E_RNA) where: Base-Base interactions energy: -354.111 where: short stacking energy: -124.670 Base-Backbone interact. energy: 1.652 local terms energy: -136.696408 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 4.996 (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: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -442.087256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.087256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.085214 (E_RNA) where: Base-Base interactions energy: -330.113 where: short stacking energy: -120.124 Base-Backbone interact. energy: 3.800 local terms energy: -122.772288 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 6.998 (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: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -593.290192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.290192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.473429 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.157 local terms energy: -166.135621 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -48.114 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -588.511403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.511403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.685923 (E_RNA) where: Base-Base interactions energy: -419.993 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.008 local terms energy: -168.685229 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -49.057 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: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -577.706007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.706007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.957304 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.001 local terms energy: -156.906664 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -572.368464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.368464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.532351 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.001 local terms energy: -150.603535 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -567.727239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.727239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.172735 (E_RNA) where: Base-Base interactions energy: -414.661 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.048 local terms energy: -153.464297 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.560 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: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -551.938474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.938474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.125784 (E_RNA) where: Base-Base interactions energy: -396.107 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.225 local terms energy: -155.793851 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -493.269274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.269274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.170286 (E_RNA) where: Base-Base interactions energy: -368.862 where: short stacking energy: -134.206 Base-Backbone interact. energy: -1.149 local terms energy: -130.159475 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 6.901 (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: 416 Temperature: 1.250000 Total energy: -490.016005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.016005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.641172 (E_RNA) where: Base-Base interactions energy: -363.311 where: short stacking energy: -131.479 Base-Backbone interact. energy: 1.443 local terms energy: -131.810068 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -461.741488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.741488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.983368 (E_RNA) where: Base-Base interactions energy: -338.334 where: short stacking energy: -112.502 Base-Backbone interact. energy: -0.900 local terms energy: -123.749964 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -438.277028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.277028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.348383 (E_RNA) where: Base-Base interactions energy: -322.952 where: short stacking energy: -112.778 Base-Backbone interact. energy: 2.697 local terms energy: -119.092764 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -32.661 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: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -587.132126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.132126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.441642 (E_RNA) where: Base-Base interactions energy: -427.138 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.041 local terms energy: -160.262325 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -584.949433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.949433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.011623 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.004 local terms energy: -160.617668 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -582.915826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.209653 (E_RNA) where: Base-Base interactions energy: -422.459 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.013 local terms energy: -160.737316 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -566.919872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.919872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.245726 (E_RNA) where: Base-Base interactions energy: -410.540 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.280 local terms energy: -156.426609 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -575.983800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.983800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179238 (E_RNA) where: Base-Base interactions energy: -410.477 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.000 local terms energy: -165.701694 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -552.592070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.592070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.798757 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.002 local terms energy: -142.370381 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -489.278568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.278568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.759307 (E_RNA) where: Base-Base interactions energy: -359.356 where: short stacking energy: -127.552 Base-Backbone interact. energy: -0.551 local terms energy: -132.852548 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -487.134991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.134991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.244796 (E_RNA) where: Base-Base interactions energy: -368.315 where: short stacking energy: -133.530 Base-Backbone interact. energy: 2.020 local terms energy: -122.949031 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -479.528375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.528375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.988411 (E_RNA) where: Base-Base interactions energy: -353.329 where: short stacking energy: -117.249 Base-Backbone interact. energy: -0.540 local terms energy: -127.120004 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -36.241 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: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -444.001369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.001369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.512872 (E_RNA) where: Base-Base interactions energy: -346.533 where: short stacking energy: -129.699 Base-Backbone interact. energy: 3.329 local terms energy: -107.308451 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -579.462041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.462041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.690028 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.002 local terms energy: -157.263226 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -581.500622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.500622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.562711 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.010 local terms energy: -162.272374 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -589.640165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.640165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.074959 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.000 local terms energy: -165.600395 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -564.816369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.893800 (E_RNA) where: Base-Base interactions energy: -425.865 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.001 local terms energy: -139.027855 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -565.222445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.222445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.042316 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.000 local terms energy: -157.808414 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.114 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: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -557.442629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.442629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.012849 (E_RNA) where: Base-Base interactions energy: -401.020 where: short stacking energy: -144.241 Base-Backbone interact. energy: -0.001 local terms energy: -156.992599 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -494.983251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.983251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.023208 (E_RNA) where: Base-Base interactions energy: -362.266 where: short stacking energy: -136.457 Base-Backbone interact. energy: 3.550 local terms energy: -139.307830 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -491.226419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.226419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.499080 (E_RNA) where: Base-Base interactions energy: -360.314 where: short stacking energy: -125.322 Base-Backbone interact. energy: -1.016 local terms energy: -130.169123 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -481.357979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.357979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.377022 (E_RNA) where: Base-Base interactions energy: -356.961 where: short stacking energy: -131.068 Base-Backbone interact. energy: 0.740 local terms energy: -126.155376 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -35.435 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -464.053292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.053292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.152729 (E_RNA) where: Base-Base interactions energy: -346.183 where: short stacking energy: -122.332 Base-Backbone interact. energy: 0.676 local terms energy: -121.646126 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -32.892 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: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -588.837930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.837930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.393947 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.002 local terms energy: -157.742553 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -591.494273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.494273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.804685 (E_RNA) where: Base-Base interactions energy: -423.825 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.003 local terms energy: -167.976225 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -575.634465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.634465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.785011 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.042 local terms energy: -154.178432 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -564.076714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.076714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.451856 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.198 local terms energy: -152.433357 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -553.955203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.955203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.260498 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.004 local terms energy: -147.639273 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -554.099128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.099128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.385147 (E_RNA) where: Base-Base interactions energy: -397.818 where: short stacking energy: -150.541 Base-Backbone interact. energy: -0.042 local terms energy: -156.525381 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -500.084922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.084922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.529072 (E_RNA) where: Base-Base interactions energy: -369.552 where: short stacking energy: -127.642 Base-Backbone interact. energy: 0.513 local terms energy: -131.489834 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -494.180971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.180971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.852586 (E_RNA) where: Base-Base interactions energy: -365.330 where: short stacking energy: -126.185 Base-Backbone interact. energy: -0.911 local terms energy: -129.611314 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -35.512 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: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -473.395709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.395709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.564364 (E_RNA) where: Base-Base interactions energy: -345.027 where: short stacking energy: -121.023 Base-Backbone interact. energy: 0.302 local terms energy: -129.839343 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -38.127 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: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -472.253713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.253713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.354900 (E_RNA) where: Base-Base interactions energy: -355.174 where: short stacking energy: -130.374 Base-Backbone interact. energy: -1.072 local terms energy: -119.109063 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -597.774873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.774873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.959612 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.001 local terms energy: -163.546650 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -580.198097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492844 (E_RNA) where: Base-Base interactions energy: -418.140 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.003 local terms energy: -162.350229 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -576.526832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.526832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.895817 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.000 local terms energy: -155.591336 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -51.639 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: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -574.920876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.920876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.155217 (E_RNA) where: Base-Base interactions energy: -414.254 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.001 local terms energy: -160.899990 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -563.425495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.773255 (E_RNA) where: Base-Base interactions energy: -411.910 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.158 local terms energy: -151.705853 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -555.714441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.714441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.518265 (E_RNA) where: Base-Base interactions energy: -405.306 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.126 local terms energy: -151.261802 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -503.743294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.743294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.931794 (E_RNA) where: Base-Base interactions energy: -372.847 where: short stacking energy: -138.565 Base-Backbone interact. energy: 0.932 local terms energy: -135.016548 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -486.048028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.048028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.663768 (E_RNA) where: Base-Base interactions energy: -366.841 where: short stacking energy: -126.188 Base-Backbone interact. energy: 3.158 local terms energy: -128.339475 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.358 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -476.471949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.471949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.163089 (E_RNA) where: Base-Base interactions energy: -358.373 where: short stacking energy: -126.765 Base-Backbone interact. energy: -0.051 local terms energy: -118.739361 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -466.244111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.244111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.047852 (E_RNA) where: Base-Base interactions energy: -347.613 where: short stacking energy: -127.999 Base-Backbone interact. energy: 3.388 local terms energy: -126.822250 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 4.804 (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: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -595.295437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.295437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.749208 (E_RNA) where: Base-Base interactions energy: -430.718 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.018 local terms energy: -165.013808 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.964 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: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -587.727933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.727933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.056710 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.002 local terms energy: -163.503547 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -571.544562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.544562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.939621 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.001 local terms energy: -158.130869 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -567.380666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.380666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.625542 (E_RNA) where: Base-Base interactions energy: -412.653 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.534 local terms energy: -154.438801 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -557.754394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.754394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.049839 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.004 local terms energy: -135.983731 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -541.353236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.353236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.802376 (E_RNA) where: Base-Base interactions energy: -403.770 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.012 local terms energy: -138.020215 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -509.217240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.217240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.162508 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -144.001 Base-Backbone interact. energy: 0.282 local terms energy: -128.173204 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -476.826956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.826956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.392174 (E_RNA) where: Base-Base interactions energy: -353.236 where: short stacking energy: -126.365 Base-Backbone interact. energy: -0.824 local terms energy: -123.331797 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -35.167 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: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -483.254912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.254912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.657690 (E_RNA) where: Base-Base interactions energy: -348.548 where: short stacking energy: -131.073 Base-Backbone interact. energy: -0.093 local terms energy: -137.016350 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -36.980 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -484.985809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.985809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.407898 (E_RNA) where: Base-Base interactions energy: -358.212 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.184 local terms energy: -127.216531 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -593.416010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.626323 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.001 local terms energy: -165.452575 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -594.948730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.948730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.045241 (E_RNA) where: Base-Base interactions energy: -431.972 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.001 local terms energy: -163.072492 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -578.447736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.447736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.600044 (E_RNA) where: Base-Base interactions energy: -427.734 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.002 local terms energy: -150.864792 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -571.669681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.669681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.902830 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.211 local terms energy: -154.524680 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -557.784227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.784227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.299255 (E_RNA) where: Base-Base interactions energy: -404.385 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.009 local terms energy: -153.904939 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -549.670340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.670340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.917383 (E_RNA) where: Base-Base interactions energy: -415.213 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.022 local terms energy: -134.682496 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -486.786471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.786471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.962287 (E_RNA) where: Base-Base interactions energy: -356.937 where: short stacking energy: -128.589 Base-Backbone interact. energy: -0.315 local terms energy: -130.814473 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -475.918862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.918862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.053429 (E_RNA) where: Base-Base interactions energy: -339.965 where: short stacking energy: -121.539 Base-Backbone interact. energy: -2.243 local terms energy: -136.845630 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -498.910867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.910867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.359664 (E_RNA) where: Base-Base interactions energy: -362.403 where: short stacking energy: -128.675 Base-Backbone interact. energy: -0.412 local terms energy: -138.104308 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -476.475109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.475109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.455367 (E_RNA) where: Base-Base interactions energy: -354.152 where: short stacking energy: -126.601 Base-Backbone interact. energy: -0.288 local terms energy: -123.015372 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -34.530 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: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -595.500332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.500332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.679574 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.125 local terms energy: -169.359346 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -582.243068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.243068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.762933 (E_RNA) where: Base-Base interactions energy: -428.850 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.004 local terms energy: -153.908904 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -575.636128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.636128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.198728 (E_RNA) where: Base-Base interactions energy: -421.548 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.000 local terms energy: -154.914784 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -576.343887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.343887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.844234 (E_RNA) where: Base-Base interactions energy: -416.564 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.010 local terms energy: -160.270317 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -49.825 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: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -567.547524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.547524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.906540 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.002 local terms energy: -147.492362 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -550.566119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.566119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.893722 (E_RNA) where: Base-Base interactions energy: -412.483 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.421 local terms energy: -137.989731 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -495.025377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.025377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.921339 (E_RNA) where: Base-Base interactions energy: -370.850 where: short stacking energy: -131.409 Base-Backbone interact. energy: 0.193 local terms energy: -126.264613 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -37.973 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -500.971939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.971939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.119381 (E_RNA) where: Base-Base interactions energy: -363.584 where: short stacking energy: -135.589 Base-Backbone interact. energy: 1.040 local terms energy: -143.574781 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -476.128358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.128358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.638606 (E_RNA) where: Base-Base interactions energy: -363.733 where: short stacking energy: -123.497 Base-Backbone interact. energy: 0.347 local terms energy: -113.252602 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -465.268707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.268707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.890503 (E_RNA) where: Base-Base interactions energy: -346.023 where: short stacking energy: -126.683 Base-Backbone interact. energy: 2.055 local terms energy: -122.922421 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -587.676474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.723965 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.000 local terms energy: -162.712765 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -584.640133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.640133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883642 (E_RNA) where: Base-Base interactions energy: -420.155 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.001 local terms energy: -164.727628 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -51.670 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: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -577.368419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.368419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.849567 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.003 local terms energy: -150.943644 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -570.164990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.164990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.257001 (E_RNA) where: Base-Base interactions energy: -418.440 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.003 local terms energy: -151.814312 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -565.071901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.071901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.155375 (E_RNA) where: Base-Base interactions energy: -415.637 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.244 local terms energy: -149.274759 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -560.061328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.061328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.754077 (E_RNA) where: Base-Base interactions energy: -401.104 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.002 local terms energy: -159.648356 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -46.562 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -487.265083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.265083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.013422 (E_RNA) where: Base-Base interactions energy: -364.119 where: short stacking energy: -127.156 Base-Backbone interact. energy: 4.928 local terms energy: -128.822490 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -490.906972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.906972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.974879 (E_RNA) where: Base-Base interactions energy: -365.901 where: short stacking energy: -131.361 Base-Backbone interact. energy: 1.576 local terms energy: -129.650347 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -489.793350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.793350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.736362 (E_RNA) where: Base-Base interactions energy: -360.861 where: short stacking energy: -123.299 Base-Backbone interact. energy: 2.781 local terms energy: -134.656209 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -468.278996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.278996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.006789 (E_RNA) where: Base-Base interactions energy: -345.861 where: short stacking energy: -126.177 Base-Backbone interact. energy: -0.486 local terms energy: -125.659803 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 3.728 (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: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -577.193691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.193691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.450395 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.000 local terms energy: -157.212893 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -581.531145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.531145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636096 (E_RNA) where: Base-Base interactions energy: -432.480 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.846 local terms energy: -148.396037 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -569.535065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.535065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850245 (E_RNA) where: Base-Base interactions energy: -409.025 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.001 local terms energy: -161.823851 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -49.736 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: 425 Temperature: 1.050000 Total energy: -571.649734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.649734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.003594 (E_RNA) where: Base-Base interactions energy: -420.092 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.002 local terms energy: -151.910131 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -563.844531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.844531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.027121 (E_RNA) where: Base-Base interactions energy: -412.898 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.122 local terms energy: -152.717421 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -562.301491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.301491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.729775 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.001 local terms energy: -159.112376 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -502.286987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.286987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.955985 (E_RNA) where: Base-Base interactions energy: -368.144 where: short stacking energy: -135.080 Base-Backbone interact. energy: 0.201 local terms energy: -136.012291 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -38.736 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -502.031800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.031800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.769547 (E_RNA) where: Base-Base interactions energy: -376.421 where: short stacking energy: -131.260 Base-Backbone interact. energy: -0.333 local terms energy: -126.015378 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -37.643 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: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -499.240977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.240977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.448558 (E_RNA) where: Base-Base interactions energy: -359.452 where: short stacking energy: -133.946 Base-Backbone interact. energy: 2.345 local terms energy: -143.342212 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -41.144 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: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -465.453796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.453796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.517782 (E_RNA) where: Base-Base interactions energy: -342.213 where: short stacking energy: -132.145 Base-Backbone interact. energy: -1.068 local terms energy: -125.236555 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -577.443822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.443822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.668104 (E_RNA) where: Base-Base interactions energy: -420.256 where: short stacking energy: -159.867 Base-Backbone interact. energy: -0.001 local terms energy: -157.441962 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -579.800469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.800469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.986570 (E_RNA) where: Base-Base interactions energy: -424.186 where: short stacking energy: -160.064 Base-Backbone interact. energy: -1.444 local terms energy: -154.356052 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -582.839540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.839540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.934138 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.677 local terms energy: -163.066787 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -569.269578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.269578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.536643 (E_RNA) where: Base-Base interactions energy: -414.122 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.006 local terms energy: -155.407974 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -561.201907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.201907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.903266 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.042 local terms energy: -146.460321 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -49.972 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: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -557.227554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.227554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.597013 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.003 local terms energy: -148.243487 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -501.371517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.371517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.042490 (E_RNA) where: Base-Base interactions energy: -369.940 where: short stacking energy: -133.632 Base-Backbone interact. energy: 3.402 local terms energy: -135.503984 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -493.939630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.939630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.525272 (E_RNA) where: Base-Base interactions energy: -368.490 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.169 local terms energy: -126.866566 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -39.332 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: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -486.825613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.825613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.125032 (E_RNA) where: Base-Base interactions energy: -360.436 where: short stacking energy: -126.242 Base-Backbone interact. energy: 0.298 local terms energy: -129.986423 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -478.272819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.272819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.347786 (E_RNA) where: Base-Base interactions energy: -365.086 where: short stacking energy: -130.674 Base-Backbone interact. energy: 0.078 local terms energy: -115.340560 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -588.116565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.116565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510916 (E_RNA) where: Base-Base interactions energy: -432.926 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.001 local terms energy: -155.583494 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -578.577462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.577462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.768275 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.004 local terms energy: -160.491246 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -587.018659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.018659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.309453 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.001 local terms energy: -168.380106 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -572.726873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.726873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.651553 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.002 local terms energy: -163.979510 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -49.727 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: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -562.662501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.662501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.952484 (E_RNA) where: Base-Base interactions energy: -416.776 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.001 local terms energy: -146.175014 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -555.438745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.438745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.863558 (E_RNA) where: Base-Base interactions energy: -400.428 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.242 local terms energy: -155.193230 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -494.367254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.367254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.563146 (E_RNA) where: Base-Base interactions energy: -369.750 where: short stacking energy: -134.551 Base-Backbone interact. energy: 0.296 local terms energy: -127.109363 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -37.223 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -486.288448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.288448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.047341 (E_RNA) where: Base-Base interactions energy: -359.100 where: short stacking energy: -128.711 Base-Backbone interact. energy: -0.363 local terms energy: -127.584646 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -36.391 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: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -482.609815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.609815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.986974 (E_RNA) where: Base-Base interactions energy: -352.874 where: short stacking energy: -127.907 Base-Backbone interact. energy: -1.149 local terms energy: -133.964786 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 5.377 (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: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -498.789640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.789640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.028113 (E_RNA) where: Base-Base interactions energy: -370.862 where: short stacking energy: -134.905 Base-Backbone interact. energy: 0.029 local terms energy: -129.194522 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -34.788 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: 428 Temperature: 0.900000 Total energy: -582.349162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.349162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.460793 (E_RNA) where: Base-Base interactions energy: -418.832 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.001 local terms energy: -163.627956 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -587.969763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.969763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527466 (E_RNA) where: Base-Base interactions energy: -426.525 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.123 local terms energy: -162.488273 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -581.694884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.694884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.940810 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.010 local terms energy: -158.171706 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -576.220275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.220275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795110 (E_RNA) where: Base-Base interactions energy: -419.383 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.002 local terms energy: -157.409584 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -563.387398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.387398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.712060 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.042 local terms energy: -147.622590 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -563.662122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.662122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.865620 (E_RNA) where: Base-Base interactions energy: -405.718 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.005 local terms energy: -158.142836 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -492.831973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.831973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.212779 (E_RNA) where: Base-Base interactions energy: -366.512 where: short stacking energy: -128.663 Base-Backbone interact. energy: 0.379 local terms energy: -131.079896 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -486.524334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.524334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.557140 (E_RNA) where: Base-Base interactions energy: -362.170 where: short stacking energy: -127.487 Base-Backbone interact. energy: 3.430 local terms energy: -128.868716 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -492.689278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.689278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.713648 (E_RNA) where: Base-Base interactions energy: -368.318 where: short stacking energy: -133.209 Base-Backbone interact. energy: 1.848 local terms energy: -129.243702 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -467.951467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.951467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.989598 (E_RNA) where: Base-Base interactions energy: -335.280 where: short stacking energy: -124.588 Base-Backbone interact. energy: -0.948 local terms energy: -134.762300 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -583.573321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.281729 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.413 local terms energy: -166.876056 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -49.311 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: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -582.020640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.020640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.480400 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.000 local terms energy: -157.258714 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.550 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -587.422996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.422996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.944721 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.004 local terms energy: -161.433189 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -561.358512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.358512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656560 (E_RNA) where: Base-Base interactions energy: -409.104 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.845 local terms energy: -151.707388 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -579.957607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.957607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.230762 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -159.732 Base-Backbone interact. energy: 0.278 local terms energy: -154.403622 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -558.053113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.053113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396125 (E_RNA) where: Base-Base interactions energy: -408.797 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.000 local terms energy: -149.599034 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -493.254005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.254005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.275434 (E_RNA) where: Base-Base interactions energy: -372.001 where: short stacking energy: -130.478 Base-Backbone interact. energy: -0.658 local terms energy: -125.615860 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -478.251001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.251001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.193457 (E_RNA) where: Base-Base interactions energy: -362.729 where: short stacking energy: -126.815 Base-Backbone interact. energy: 0.358 local terms energy: -118.822950 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -34.965 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: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -486.191686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.191686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.608117 (E_RNA) where: Base-Base interactions energy: -355.966 where: short stacking energy: -118.302 Base-Backbone interact. energy: 2.445 local terms energy: -133.087644 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -478.391407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.391407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.352900 (E_RNA) where: Base-Base interactions energy: -375.170 where: short stacking energy: -135.213 Base-Backbone interact. energy: 0.088 local terms energy: -104.270698 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -591.318145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.318145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.434987 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.574 local terms energy: -163.479437 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -590.180779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.180779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387300 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.123 local terms energy: -165.382713 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -573.006951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.006951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.394269 (E_RNA) where: Base-Base interactions energy: -424.331 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.001 local terms energy: -149.062567 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -570.828938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.828938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181491 (E_RNA) where: Base-Base interactions energy: -418.858 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.122 local terms energy: -152.328059 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -576.686535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.686535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.993151 (E_RNA) where: Base-Base interactions energy: -413.622 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.003 local terms energy: -163.368163 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -559.281721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.281721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.878275 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.296 local terms energy: -148.879146 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -501.088447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.088447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.906045 (E_RNA) where: Base-Base interactions energy: -366.116 where: short stacking energy: -135.790 Base-Backbone interact. energy: -0.775 local terms energy: -135.015051 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -38.112 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: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -473.747480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.747480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.692727 (E_RNA) where: Base-Base interactions energy: -354.934 where: short stacking energy: -130.868 Base-Backbone interact. energy: -0.343 local terms energy: -121.416093 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -486.555215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.555215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.892592 (E_RNA) where: Base-Base interactions energy: -360.516 where: short stacking energy: -124.834 Base-Backbone interact. energy: -0.851 local terms energy: -127.525704 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -478.647057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.647057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.308442 (E_RNA) where: Base-Base interactions energy: -353.699 where: short stacking energy: -128.256 Base-Backbone interact. energy: -0.589 local terms energy: -130.020353 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 5.661 (S_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: 431 Temperature: 0.900000 Total energy: -588.166845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.166845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.354845 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.122 local terms energy: -159.555632 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -591.011863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.206550 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.411 local terms energy: -162.941080 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -591.124722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.124722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.433034 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.587 local terms energy: -169.337089 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -49.178 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: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -569.278801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.278801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.493744 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.002 local terms energy: -153.525460 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -563.717764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.717764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.175580 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.006 local terms energy: -154.586479 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -556.923276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.923276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.370641 (E_RNA) where: Base-Base interactions energy: -408.302 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.289 local terms energy: -148.779220 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -505.165685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.165685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.913853 (E_RNA) where: Base-Base interactions energy: -373.143 where: short stacking energy: -133.208 Base-Backbone interact. energy: 2.063 local terms energy: -134.833920 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -481.242979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.242979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.484480 (E_RNA) where: Base-Base interactions energy: -358.689 where: short stacking energy: -130.483 Base-Backbone interact. energy: -0.140 local terms energy: -126.655465 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -486.583987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.583987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.366584 (E_RNA) where: Base-Base interactions energy: -367.876 where: short stacking energy: -130.331 Base-Backbone interact. energy: 0.423 local terms energy: -119.913996 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -36.074 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -462.918499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.918499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.579603 (E_RNA) where: Base-Base interactions energy: -358.658 where: short stacking energy: -130.430 Base-Backbone interact. energy: 0.408 local terms energy: -107.732784 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -589.181337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.181337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.880001 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.000 local terms energy: -165.374052 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -50.244 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -585.579411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.579411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.801877 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.001 local terms energy: -163.582694 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -581.742219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997770 (E_RNA) where: Base-Base interactions energy: -420.673 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.000 local terms energy: -161.324386 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -578.023154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.023154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.456284 (E_RNA) where: Base-Base interactions energy: -416.344 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.001 local terms energy: -162.110581 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.962 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: 432 Temperature: 1.100000 Total energy: -566.087586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.087586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.772875 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.002 local terms energy: -150.868951 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -51.189 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: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -559.945728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.945728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.185887 (E_RNA) where: Base-Base interactions energy: -408.475 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.001 local terms energy: -151.710575 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -493.588109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.588109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.153856 (E_RNA) where: Base-Base interactions energy: -373.002 where: short stacking energy: -133.463 Base-Backbone interact. energy: 0.807 local terms energy: -122.959778 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -40.915 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -498.176682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.176682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.328206 (E_RNA) where: Base-Base interactions energy: -372.535 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.441 local terms energy: -126.352782 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -35.692 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: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -478.426428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.426428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.286456 (E_RNA) where: Base-Base interactions energy: -355.655 where: short stacking energy: -126.850 Base-Backbone interact. energy: 2.053 local terms energy: -126.684741 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -474.304595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.304595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.916688 (E_RNA) where: Base-Base interactions energy: -356.554 where: short stacking energy: -122.038 Base-Backbone interact. energy: 0.784 local terms energy: -119.146632 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -586.688191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.688191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.010075 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.000 local terms energy: -161.762961 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -586.080226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.080226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.466041 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.123 local terms energy: -168.747209 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -577.098805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.098805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.264433 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.280 local terms energy: -156.482993 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -576.716147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.716147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.279941 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.001 local terms energy: -158.241953 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -568.343176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.998087 (E_RNA) where: Base-Base interactions energy: -408.828 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.000 local terms energy: -160.169408 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -559.460733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.460733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.215671 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.001 local terms energy: -143.224477 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -496.999900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.999900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.870597 (E_RNA) where: Base-Base interactions energy: -365.531 where: short stacking energy: -124.972 Base-Backbone interact. energy: -0.589 local terms energy: -132.750541 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -38.215 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -512.154213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.154213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.147158 (E_RNA) where: Base-Base interactions energy: -375.118 where: short stacking energy: -137.583 Base-Backbone interact. energy: -1.226 local terms energy: -136.803084 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -472.692063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.692063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.351962 (E_RNA) where: Base-Base interactions energy: -353.505 where: short stacking energy: -122.852 Base-Backbone interact. energy: -0.283 local terms energy: -120.563868 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -36.890 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: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -483.639074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.639074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.879342 (E_RNA) where: Base-Base interactions energy: -355.020 where: short stacking energy: -126.967 Base-Backbone interact. energy: -0.903 local terms energy: -128.957213 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -41.218 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -597.261949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.261949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681623 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.004 local terms energy: -173.240291 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -581.592047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.037117 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.437 local terms energy: -160.741208 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.230 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: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -577.248668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.248668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.691811 (E_RNA) where: Base-Base interactions energy: -414.011 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.001 local terms energy: -163.679868 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -48.832 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: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -583.112198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.404889 (E_RNA) where: Base-Base interactions energy: -419.856 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.574 local terms energy: -162.974886 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -560.393332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.393332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.889997 (E_RNA) where: Base-Base interactions energy: -405.133 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.003 local terms energy: -155.754053 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -50.166 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: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -568.284032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.284032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.131446 (E_RNA) where: Base-Base interactions energy: -407.602 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.002 local terms energy: -161.527682 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -49.682 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: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -495.499000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.499000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.871187 (E_RNA) where: Base-Base interactions energy: -364.592 where: short stacking energy: -135.132 Base-Backbone interact. energy: -0.439 local terms energy: -132.840088 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -36.458 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: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -483.827096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.827096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.451351 (E_RNA) where: Base-Base interactions energy: -347.460 where: short stacking energy: -123.636 Base-Backbone interact. energy: 0.779 local terms energy: -137.771141 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -476.274526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.274526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.893645 (E_RNA) where: Base-Base interactions energy: -354.129 where: short stacking energy: -122.617 Base-Backbone interact. energy: -0.589 local terms energy: -125.175613 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -483.433960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.433960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.045939 (E_RNA) where: Base-Base interactions energy: -356.405 where: short stacking energy: -128.855 Base-Backbone interact. energy: -0.030 local terms energy: -127.610647 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -600.325674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.325674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.533666 (E_RNA) where: Base-Base interactions energy: -428.703 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.004 local terms energy: -171.826598 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -590.142172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.060272 (E_RNA) where: Base-Base interactions energy: -422.991 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.042 local terms energy: -168.027800 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -52.672 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -579.359445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.359445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.708529 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.001 local terms energy: -155.999624 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -580.251089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.251089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642276 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.045 local terms energy: -154.046807 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.689 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: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -566.330997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.330997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.720415 (E_RNA) where: Base-Base interactions energy: -413.302 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.004 local terms energy: -153.413917 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -558.856544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.856544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.371905 (E_RNA) where: Base-Base interactions energy: -411.702 where: short stacking energy: -155.919 Base-Backbone interact. energy: -0.003 local terms energy: -147.667396 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -502.105841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.105841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.426287 (E_RNA) where: Base-Base interactions energy: -366.378 where: short stacking energy: -128.473 Base-Backbone interact. energy: 0.148 local terms energy: -138.196251 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -489.963691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.963691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.933739 (E_RNA) where: Base-Base interactions energy: -361.726 where: short stacking energy: -128.176 Base-Backbone interact. energy: 0.413 local terms energy: -129.621017 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -40.107 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: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -487.182207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.182207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.172676 (E_RNA) where: Base-Base interactions energy: -359.901 where: short stacking energy: -130.473 Base-Backbone interact. energy: 0.198 local terms energy: -134.469632 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -464.717732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.717732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.179949 (E_RNA) where: Base-Base interactions energy: -344.760 where: short stacking energy: -124.784 Base-Backbone interact. energy: -0.416 local terms energy: -126.003530 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 6.462 (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: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -599.175447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.175447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.368455 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.002 local terms energy: -167.440959 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -585.012169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.012169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.305747 (E_RNA) where: Base-Base interactions energy: -418.960 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.001 local terms energy: -166.344129 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -581.334128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.334128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541708 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.002 local terms energy: -157.963533 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -578.574579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.574579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.850261 (E_RNA) where: Base-Base interactions energy: -417.916 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.003 local terms energy: -160.931670 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -566.352562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.352562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.636050 (E_RNA) where: Base-Base interactions energy: -412.088 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.004 local terms energy: -154.544775 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -552.901472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.901472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.499501 (E_RNA) where: Base-Base interactions energy: -405.972 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.001 local terms energy: -147.526177 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -48.165 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: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -510.250667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.250667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.114275 (E_RNA) where: Base-Base interactions energy: -367.146 where: short stacking energy: -134.357 Base-Backbone interact. energy: 0.731 local terms energy: -144.700179 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -42.188 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: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -478.980045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.980045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.482481 (E_RNA) where: Base-Base interactions energy: -347.144 where: short stacking energy: -127.639 Base-Backbone interact. energy: -0.600 local terms energy: -133.738593 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -35.787 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: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -478.135550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.135550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.436021 (E_RNA) where: Base-Base interactions energy: -366.787 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.296 local terms energy: -116.352957 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -469.080687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.080687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.977359 (E_RNA) where: Base-Base interactions energy: -370.290 where: short stacking energy: -135.376 Base-Backbone interact. energy: 1.487 local terms energy: -101.175122 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -34.461 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: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -592.434026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.434026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.697476 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.238 local terms energy: -166.122774 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -590.131565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.131565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.216175 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.008 local terms energy: -171.013076 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -580.862776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.862776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.261989 (E_RNA) where: Base-Base interactions energy: -426.445 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.042 local terms energy: -156.367110 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -567.833977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.833977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.080352 (E_RNA) where: Base-Base interactions energy: -419.254 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.002 local terms energy: -148.824744 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -566.201936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.201936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.320400 (E_RNA) where: Base-Base interactions energy: -409.398 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.001 local terms energy: -156.921024 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -516.097708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.097708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.742524 (E_RNA) where: Base-Base interactions energy: -388.302 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.220 local terms energy: -129.220405 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -39.950 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: 437 Temperature: 1.200000 Total energy: -543.299776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.299776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.544076 (E_RNA) where: Base-Base interactions energy: -392.303 where: short stacking energy: -141.475 Base-Backbone interact. energy: -0.000 local terms energy: -151.241029 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -48.586 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: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -484.308701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.308701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.625233 (E_RNA) where: Base-Base interactions energy: -358.398 where: short stacking energy: -128.715 Base-Backbone interact. energy: 1.512 local terms energy: -133.739062 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 6.317 (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: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -474.369694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.369694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.479479 (E_RNA) where: Base-Base interactions energy: -359.383 where: short stacking energy: -130.875 Base-Backbone interact. energy: 1.922 local terms energy: -119.017772 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -489.389433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.389433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.462902 (E_RNA) where: Base-Base interactions energy: -371.335 where: short stacking energy: -138.302 Base-Backbone interact. energy: -0.786 local terms energy: -120.341396 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -586.736696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.736696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.971904 (E_RNA) where: Base-Base interactions energy: -428.576 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.029 local terms energy: -158.366951 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -579.985643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.149018 (E_RNA) where: Base-Base interactions energy: -435.204 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.001 local terms energy: -144.943928 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -580.869715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.869715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428731 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.003 local terms energy: -164.539187 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.409 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: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -578.894455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.894455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.251808 (E_RNA) where: Base-Base interactions energy: -418.589 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.003 local terms energy: -160.811957 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -569.416881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.416881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.821493 (E_RNA) where: Base-Base interactions energy: -413.825 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.001 local terms energy: -155.995087 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -520.453769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.453769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.414299 (E_RNA) where: Base-Base interactions energy: -381.682 where: short stacking energy: -143.453 Base-Backbone interact. energy: 0.320 local terms energy: -140.051682 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -494.166014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.166014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.891658 (E_RNA) where: Base-Base interactions energy: -373.770 where: short stacking energy: -136.975 Base-Backbone interact. energy: -0.218 local terms energy: -120.904312 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -537.816251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.816251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.336202 (E_RNA) where: Base-Base interactions energy: -384.674 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.006 local terms energy: -153.656708 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -478.643795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.643795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.943256 (E_RNA) where: Base-Base interactions energy: -366.052 where: short stacking energy: -134.717 Base-Backbone interact. energy: 1.159 local terms energy: -119.050684 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -9.703 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -457.487440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.487440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.652900 (E_RNA) where: Base-Base interactions energy: -338.642 where: short stacking energy: -125.655 Base-Backbone interact. energy: 0.294 local terms energy: -124.305736 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -585.540106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.816019 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.010 local terms energy: -158.449696 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -592.188122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.188122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.476076 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.002 local terms energy: -161.774093 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -577.313871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.313871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.725060 (E_RNA) where: Base-Base interactions energy: -421.991 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.002 local terms energy: -155.731831 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -571.182133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.182133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.735064 (E_RNA) where: Base-Base interactions energy: -419.851 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.042 local terms energy: -151.841233 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -577.976418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.261428 (E_RNA) where: Base-Base interactions energy: -419.676 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.000 local terms energy: -158.584784 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -509.708689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.708689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.761431 (E_RNA) where: Base-Base interactions energy: -377.984 where: short stacking energy: -131.267 Base-Backbone interact. energy: -0.175 local terms energy: -135.602215 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -492.953503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.953503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.313565 (E_RNA) where: Base-Base interactions energy: -363.484 where: short stacking energy: -129.228 Base-Backbone interact. energy: 0.456 local terms energy: -130.285507 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -542.946473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.946473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.379325 (E_RNA) where: Base-Base interactions energy: -399.961 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.240 local terms energy: -143.178423 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -486.137237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.137237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.261093 (E_RNA) where: Base-Base interactions energy: -362.188 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.222 local terms energy: -127.851331 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -461.320736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.320736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.147699 (E_RNA) where: Base-Base interactions energy: -339.436 where: short stacking energy: -117.414 Base-Backbone interact. energy: 0.957 local terms energy: -126.668631 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -596.425557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.425557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.463874 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.042 local terms energy: -163.911287 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -581.687156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.687156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.925908 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.003 local terms energy: -158.803369 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -574.962353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.962353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.094206 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.002 local terms energy: -157.073534 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -571.150488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.150488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.392101 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.003 local terms energy: -154.865366 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -568.693114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.693114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.061515 (E_RNA) where: Base-Base interactions energy: -412.540 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.001 local terms energy: -156.520876 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -507.303551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.303551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.722581 (E_RNA) where: Base-Base interactions energy: -373.855 where: short stacking energy: -138.948 Base-Backbone interact. energy: 4.772 local terms energy: -141.639509 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -557.384201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.384201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.717686 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.041 local terms energy: -143.543190 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -499.136391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.136391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.921259 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -119.950 Base-Backbone interact. energy: -0.480 local terms energy: -139.370154 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -36.520 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: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -493.070365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.070365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.086068 (E_RNA) where: Base-Base interactions energy: -368.845 where: short stacking energy: -136.867 Base-Backbone interact. energy: 2.513 local terms energy: -128.754460 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -40.208 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: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -461.060724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.060724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.205679 (E_RNA) where: Base-Base interactions energy: -351.422 where: short stacking energy: -129.259 Base-Backbone interact. energy: -0.235 local terms energy: -111.548547 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -588.951104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.115727 (E_RNA) where: Base-Base interactions energy: -423.370 where: short stacking energy: -156.053 Base-Backbone interact. energy: -0.001 local terms energy: -165.745507 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -582.047710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.047710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.172559 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.001 local terms energy: -151.759967 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -577.716023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.716023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995832 (E_RNA) where: Base-Base interactions energy: -427.078 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.001 local terms energy: -150.916393 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -575.543352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.543352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.830551 (E_RNA) where: Base-Base interactions energy: -420.874 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.000 local terms energy: -154.955724 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -565.754124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.754124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.006319 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.003 local terms energy: -152.346863 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -551.869077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.869077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.166875 (E_RNA) where: Base-Base interactions energy: -411.132 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.157 local terms energy: -140.877293 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -505.482536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.482536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.133209 (E_RNA) where: Base-Base interactions energy: -377.212 where: short stacking energy: -132.762 Base-Backbone interact. energy: 0.557 local terms energy: -130.478382 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -40.769 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: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -503.151461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.151461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.787150 (E_RNA) where: Base-Base interactions energy: -374.811 where: short stacking energy: -134.091 Base-Backbone interact. energy: -0.321 local terms energy: -128.655400 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -490.232819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.232819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.482559 (E_RNA) where: Base-Base interactions energy: -373.204 where: short stacking energy: -132.865 Base-Backbone interact. energy: 5.545 local terms energy: -122.823764 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -479.278408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.278408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.544661 (E_RNA) where: Base-Base interactions energy: -351.737 where: short stacking energy: -126.944 Base-Backbone interact. energy: 0.449 local terms energy: -132.256543 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -34.419 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: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -587.108811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.108811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.454535 (E_RNA) where: Base-Base interactions energy: -422.997 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.001 local terms energy: -164.456661 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -49.635 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: 442 Temperature: 0.950000 Total energy: -589.543257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.543257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.698195 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.000 local terms energy: -170.151557 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -576.297918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.297918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.570570 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.002 local terms energy: -153.002768 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -48.953 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: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -574.147139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.147139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.368485 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.178 local terms energy: -161.774925 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -566.135928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.135928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.307706 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.005 local terms energy: -144.354790 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -567.354806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.354806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.739526 (E_RNA) where: Base-Base interactions energy: -411.364 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.124 local terms energy: -156.293633 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -510.290598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.290598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.768675 (E_RNA) where: Base-Base interactions energy: -390.277 where: short stacking energy: -142.119 Base-Backbone interact. energy: -1.242 local terms energy: -119.248737 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -507.363391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.363391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.150582 (E_RNA) where: Base-Base interactions energy: -363.778 where: short stacking energy: -130.719 Base-Backbone interact. energy: 0.212 local terms energy: -144.583972 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -477.878079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.878079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.035888 (E_RNA) where: Base-Base interactions energy: -355.766 where: short stacking energy: -126.788 Base-Backbone interact. energy: -0.214 local terms energy: -125.056332 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -35.441 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -475.356546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.356546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.427230 (E_RNA) where: Base-Base interactions energy: -347.689 where: short stacking energy: -126.589 Base-Backbone interact. energy: -0.389 local terms energy: -128.348775 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -40.248 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: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -587.830431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.830431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.269759 (E_RNA) where: Base-Base interactions energy: -430.363 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.003 local terms energy: -157.903880 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -583.913624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.913624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.236536 (E_RNA) where: Base-Base interactions energy: -426.938 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.199 local terms energy: -157.100454 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -576.083511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.083511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.209464 (E_RNA) where: Base-Base interactions energy: -421.782 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.616 local terms energy: -154.245746 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -573.509790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.718278 (E_RNA) where: Base-Base interactions energy: -423.172 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.002 local terms energy: -150.544793 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -569.773138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.773138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.236931 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.060 local terms energy: -156.985472 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -50.138 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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -525.656799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.656799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.321718 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -142.169 Base-Backbone interact. energy: -0.847 local terms energy: -137.463086 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -565.043977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.043977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.762276 (E_RNA) where: Base-Base interactions energy: -410.119 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.043 local terms energy: -155.810528 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -494.947488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.947488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.883092 (E_RNA) where: Base-Base interactions energy: -365.903 where: short stacking energy: -128.939 Base-Backbone interact. energy: -1.078 local terms energy: -130.901433 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -477.947594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.947594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.397300 (E_RNA) where: Base-Base interactions energy: -357.310 where: short stacking energy: -130.120 Base-Backbone interact. energy: -1.418 local terms energy: -121.668376 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -41.562 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: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -466.853904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.853904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.852309 (E_RNA) where: Base-Base interactions energy: -345.226 where: short stacking energy: -128.628 Base-Backbone interact. energy: 0.099 local terms energy: -124.725425 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -37.662 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: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -594.225354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.225354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.419004 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.001 local terms energy: -165.624267 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -577.490990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.490990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646640 (E_RNA) where: Base-Base interactions energy: -414.280 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.003 local terms energy: -163.364100 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -583.199356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.199356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.553037 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.334 local terms energy: -154.300395 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -565.650391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.650391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.998614 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.490 local terms energy: -147.289743 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -532.215718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.215718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.429471 (E_RNA) where: Base-Base interactions energy: -401.059 where: short stacking energy: -147.414 Base-Backbone interact. energy: 0.879 local terms energy: -134.968754 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.719 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -569.292640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.292640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.625527 (E_RNA) where: Base-Base interactions energy: -415.951 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.000 local terms energy: -153.673818 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -559.003832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.003832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.741200 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.012 local terms energy: -149.906070 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -49.011 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: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -496.562428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.562428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.109729 (E_RNA) where: Base-Base interactions energy: -369.378 where: short stacking energy: -132.446 Base-Backbone interact. energy: -1.984 local terms energy: -125.747329 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -497.861576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.861576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.291836 (E_RNA) where: Base-Base interactions energy: -378.220 where: short stacking energy: -139.589 Base-Backbone interact. energy: 8.512 local terms energy: -128.583633 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -458.309792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.309792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.199506 (E_RNA) where: Base-Base interactions energy: -321.126 where: short stacking energy: -121.120 Base-Backbone interact. energy: -0.928 local terms energy: -139.145494 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -590.564192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.740811 (E_RNA) where: Base-Base interactions energy: -432.360 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.001 local terms energy: -158.379815 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -576.755366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.755366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.134283 (E_RNA) where: Base-Base interactions energy: -417.744 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.002 local terms energy: -159.388758 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -569.912266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.912266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223785 (E_RNA) where: Base-Base interactions energy: -413.047 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.001 local terms energy: -157.176124 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -564.087035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.087035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203474 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.006 local terms energy: -148.730680 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -537.052437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.052437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.500742 (E_RNA) where: Base-Base interactions energy: -386.336 where: short stacking energy: -137.963 Base-Backbone interact. energy: -1.203 local terms energy: -149.999754 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -573.102833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.102833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550237 (E_RNA) where: Base-Base interactions energy: -420.088 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.001 local terms energy: -153.461736 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -561.068112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.068112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.279713 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.001 local terms energy: -137.114980 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -504.733856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.733856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.573385 (E_RNA) where: Base-Base interactions energy: -368.864 where: short stacking energy: -134.962 Base-Backbone interact. energy: 1.238 local terms energy: -138.947717 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -40.437 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: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -491.633962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.633962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.307086 (E_RNA) where: Base-Base interactions energy: -377.085 where: short stacking energy: -139.324 Base-Backbone interact. energy: 1.472 local terms energy: -116.694236 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -466.626235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.626235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.572925 (E_RNA) where: Base-Base interactions energy: -339.533 where: short stacking energy: -112.907 Base-Backbone interact. energy: 2.248 local terms energy: -132.288368 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -595.417738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.417738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.667911 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.002 local terms energy: -163.879122 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -583.492315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.492315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.147161 (E_RNA) where: Base-Base interactions energy: -423.349 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.002 local terms energy: -160.796117 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -569.784347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.784347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.052725 (E_RNA) where: Base-Base interactions energy: -416.569 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.001 local terms energy: -153.482915 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -572.989567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.989567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328237 (E_RNA) where: Base-Base interactions energy: -420.604 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.576 local terms energy: -152.147435 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -566.501389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.501389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.570147 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.006 local terms energy: -156.460273 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -525.616109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.616109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.621792 (E_RNA) where: Base-Base interactions energy: -383.853 where: short stacking energy: -140.537 Base-Backbone interact. energy: 1.146 local terms energy: -143.914216 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -43.080 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: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -555.416498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.416498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.492194 (E_RNA) where: Base-Base interactions energy: -409.436 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.212 local terms energy: -145.844817 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -495.908607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.908607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.191833 (E_RNA) where: Base-Base interactions energy: -371.672 where: short stacking energy: -134.844 Base-Backbone interact. energy: -0.084 local terms energy: -126.436268 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -37.139 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: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -457.382669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.382669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.163250 (E_RNA) where: Base-Base interactions energy: -336.485 where: short stacking energy: -123.084 Base-Backbone interact. energy: -0.046 local terms energy: -122.632710 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -33.532 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -467.205804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.205804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.565303 (E_RNA) where: Base-Base interactions energy: -370.932 where: short stacking energy: -129.787 Base-Backbone interact. energy: -0.162 local terms energy: -96.471200 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -35.998 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: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -592.453339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.453339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.679350 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.125 local terms energy: -166.023712 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -603.026834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.026834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.193045 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.001 local terms energy: -170.411294 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -570.740854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.740854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.002302 (E_RNA) where: Base-Base interactions energy: -411.093 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.294 local terms energy: -161.699667 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -578.492640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.492640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.966279 (E_RNA) where: Base-Base interactions energy: -424.230 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.001 local terms energy: -154.734681 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -48.913 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: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -568.812035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.812035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.177382 (E_RNA) where: Base-Base interactions energy: -415.743 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.281 local terms energy: -153.153548 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -571.142210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.142210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.569363 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.123 local terms energy: -152.926750 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -505.196078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.196078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.256507 (E_RNA) where: Base-Base interactions energy: -375.957 where: short stacking energy: -132.928 Base-Backbone interact. energy: -0.488 local terms energy: -131.811531 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -505.210528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.210528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.697275 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -134.325 Base-Backbone interact. energy: -0.728 local terms energy: -130.822397 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -464.865862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.865862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.101660 (E_RNA) where: Base-Base interactions energy: -339.653 where: short stacking energy: -123.452 Base-Backbone interact. energy: -0.223 local terms energy: -130.225154 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -33.839 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -465.073726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.073726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.640072 (E_RNA) where: Base-Base interactions energy: -340.993 where: short stacking energy: -129.329 Base-Backbone interact. energy: 0.506 local terms energy: -128.153078 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -593.496677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.496677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.255610 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.001 local terms energy: -166.215332 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -51.306 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: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -585.396697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.396697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.589684 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.007 local terms energy: -162.094193 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -578.760417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.760417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.374934 (E_RNA) where: Base-Base interactions energy: -415.310 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.001 local terms energy: -164.063643 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -574.562568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.562568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.940524 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.018 local terms energy: -153.227969 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -565.192052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.192052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.374080 (E_RNA) where: Base-Base interactions energy: -409.911 where: short stacking energy: -154.356 Base-Backbone interact. energy: -0.002 local terms energy: -155.460974 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -48.377 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: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -557.667738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.667738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.959890 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.002 local terms energy: -143.490237 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -523.368095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.368095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.115766 (E_RNA) where: Base-Base interactions energy: -380.139 where: short stacking energy: -139.766 Base-Backbone interact. energy: -0.567 local terms energy: -143.410037 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -511.958306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.958306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.667913 (E_RNA) where: Base-Base interactions energy: -387.779 where: short stacking energy: -139.374 Base-Backbone interact. energy: 0.258 local terms energy: -125.147693 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -38.566 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -480.372009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.372009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.866837 (E_RNA) where: Base-Base interactions energy: -339.677 where: short stacking energy: -121.066 Base-Backbone interact. energy: 0.799 local terms energy: -144.988675 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 3.495 (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: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -467.831567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.831567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.842646 (E_RNA) where: Base-Base interactions energy: -358.157 where: short stacking energy: -126.497 Base-Backbone interact. energy: 4.764 local terms energy: -116.449758 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -31.864 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: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -594.171931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.171931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.469279 (E_RNA) where: Base-Base interactions energy: -425.723 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.720 local terms energy: -168.025295 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -586.534470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.534470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.897692 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.156 local terms energy: -166.579374 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -578.643934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.643934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948762 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.001 local terms energy: -152.639004 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -584.032258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.032258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.693273 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.007 local terms energy: -168.034963 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -52.400 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: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -573.197769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.197769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.378614 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.005 local terms energy: -155.335932 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -566.288509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.705527 (E_RNA) where: Base-Base interactions energy: -414.554 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.051 local terms energy: -152.100189 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -496.107539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.107539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.848405 (E_RNA) where: Base-Base interactions energy: -365.018 where: short stacking energy: -135.221 Base-Backbone interact. energy: -0.618 local terms energy: -131.211932 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -39.771 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: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -499.487101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.487101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.816128 (E_RNA) where: Base-Base interactions energy: -375.087 where: short stacking energy: -135.125 Base-Backbone interact. energy: -1.085 local terms energy: -124.644555 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -39.294 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -491.733926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.733926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.399600 (E_RNA) where: Base-Base interactions energy: -354.494 where: short stacking energy: -124.529 Base-Backbone interact. energy: -0.292 local terms energy: -140.612785 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 3.666 (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: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -459.155730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.155730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.599527 (E_RNA) where: Base-Base interactions energy: -343.337 where: short stacking energy: -128.571 Base-Backbone interact. energy: -0.337 local terms energy: -121.008281 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -598.113719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.346435 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.156 local terms energy: -166.952897 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -583.016171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.016171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.209465 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.156 local terms energy: -165.344976 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -592.071851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.071851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.297956 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.000 local terms energy: -162.351442 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -578.003960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.003960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.662016 (E_RNA) where: Base-Base interactions energy: -422.614 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.128 local terms energy: -155.919645 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -562.746286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.746286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.932956 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.003 local terms energy: -144.997580 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -561.478329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.478329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.056535 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.353 local terms energy: -158.126253 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -503.922682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.922682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.318400 (E_RNA) where: Base-Base interactions energy: -381.163 where: short stacking energy: -126.400 Base-Backbone interact. energy: 0.122 local terms energy: -123.277403 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -500.614841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.614841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.430139 (E_RNA) where: Base-Base interactions energy: -368.901 where: short stacking energy: -138.020 Base-Backbone interact. energy: 1.201 local terms energy: -133.730406 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -35.531 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: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -475.844517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.844517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.787308 (E_RNA) where: Base-Base interactions energy: -353.072 where: short stacking energy: -127.332 Base-Backbone interact. energy: 3.481 local terms energy: -127.196258 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -38.007 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: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -459.274807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.274807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.889936 (E_RNA) where: Base-Base interactions energy: -353.264 where: short stacking energy: -123.894 Base-Backbone interact. energy: 0.273 local terms energy: -113.899041 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 7.615 (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: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -593.498492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.498492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.793070 (E_RNA) where: Base-Base interactions energy: -433.896 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.000 local terms energy: -159.896730 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -587.952845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.952845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.345660 (E_RNA) where: Base-Base interactions energy: -422.112 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.001 local terms energy: -166.232644 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -584.991717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.991717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.450923 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.003 local terms energy: -171.444977 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -50.364 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: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -569.442157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.442157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.725491 (E_RNA) where: Base-Base interactions energy: -411.490 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.001 local terms energy: -158.233643 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -565.099345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.099345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.271031 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.006 local terms energy: -150.372811 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -553.642251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.642251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.220425 (E_RNA) where: Base-Base interactions energy: -405.234 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.006 local terms energy: -148.980530 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -504.238363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.238363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.141618 (E_RNA) where: Base-Base interactions energy: -367.041 where: short stacking energy: -135.822 Base-Backbone interact. energy: 0.765 local terms energy: -138.865781 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -38.905 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: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -487.131852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.131852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.685797 (E_RNA) where: Base-Base interactions energy: -366.645 where: short stacking energy: -130.991 Base-Backbone interact. energy: -0.485 local terms energy: -120.555595 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -486.739250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.739250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.959109 (E_RNA) where: Base-Base interactions energy: -358.902 where: short stacking energy: -127.286 Base-Backbone interact. energy: 0.064 local terms energy: -130.121433 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -35.345 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -460.008353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.008353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.544852 (E_RNA) where: Base-Base interactions energy: -344.714 where: short stacking energy: -120.616 Base-Backbone interact. energy: -0.438 local terms energy: -120.392809 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 5.536 (S_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: 452 Temperature: 0.900000 Total energy: -596.110294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.110294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.387089 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.002 local terms energy: -169.815594 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -592.849934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.849934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.152653 (E_RNA) where: Base-Base interactions energy: -427.053 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.000 local terms energy: -166.099542 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -48.820 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: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -583.117552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.117552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.312659 (E_RNA) where: Base-Base interactions energy: -424.364 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.001 local terms energy: -158.948346 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -572.105642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.105642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.448303 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.002 local terms energy: -158.635713 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -561.433041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.433041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.763985 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.001 local terms energy: -145.595835 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -562.783676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.783676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.199006 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.007 local terms energy: -152.568199 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -487.257702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.257702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.089298 (E_RNA) where: Base-Base interactions energy: -356.057 where: short stacking energy: -124.893 Base-Backbone interact. energy: 4.510 local terms energy: -138.542816 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -522.884115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.884115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.696600 (E_RNA) where: Base-Base interactions energy: -385.552 where: short stacking energy: -144.879 Base-Backbone interact. energy: -1.214 local terms energy: -136.930239 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -485.784806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.784806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.663027 (E_RNA) where: Base-Base interactions energy: -360.272 where: short stacking energy: -133.495 Base-Backbone interact. energy: 0.546 local terms energy: -128.936774 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -471.991987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.991987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.970352 (E_RNA) where: Base-Base interactions energy: -356.085 where: short stacking energy: -126.113 Base-Backbone interact. energy: -0.092 local terms energy: -120.793019 where: bonds (distance) C4'-P energy: -7.509 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -599.429317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.429317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.605423 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.001 local terms energy: -169.651632 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -587.781697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.781697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134757 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.002 local terms energy: -164.804411 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -572.650344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.650344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.685324 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.001 local terms energy: -154.872753 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -574.503254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.503254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.714878 (E_RNA) where: Base-Base interactions energy: -414.011 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.002 local terms energy: -160.701312 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -562.277470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.277470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.851358 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.001 local terms energy: -151.879253 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -546.091222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.091222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.581098 (E_RNA) where: Base-Base interactions energy: -403.228 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.026 local terms energy: -143.327212 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -492.139592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.139592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.879582 (E_RNA) where: Base-Base interactions energy: -356.590 where: short stacking energy: -132.769 Base-Backbone interact. energy: 0.828 local terms energy: -140.116953 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -38.279 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -487.780195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.780195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.396564 (E_RNA) where: Base-Base interactions energy: -352.953 where: short stacking energy: -128.130 Base-Backbone interact. energy: 0.515 local terms energy: -136.959104 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -489.582089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.582089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.668477 (E_RNA) where: Base-Base interactions energy: -357.129 where: short stacking energy: -134.779 Base-Backbone interact. energy: -0.076 local terms energy: -133.463380 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -471.747267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.747267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.572040 (E_RNA) where: Base-Base interactions energy: -336.223 where: short stacking energy: -123.470 Base-Backbone interact. energy: -0.081 local terms energy: -138.268508 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -591.614725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.614725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.015991 (E_RNA) where: Base-Base interactions energy: -422.666 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.011 local terms energy: -169.338851 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -50.404 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: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -584.690497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029553 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.002 local terms energy: -160.572057 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -578.651422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.651422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.146678 (E_RNA) where: Base-Base interactions energy: -419.630 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.001 local terms energy: -159.515924 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.770 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: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -573.405501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.405501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.741575 (E_RNA) where: Base-Base interactions energy: -413.470 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.013 local terms energy: -160.258237 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -571.497500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.922722 (E_RNA) where: Base-Base interactions energy: -422.685 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.050 local terms energy: -149.187756 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -561.728179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.728179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.970067 (E_RNA) where: Base-Base interactions energy: -410.353 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.289 local terms energy: -152.327737 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -47.789 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: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -507.737948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.737948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.183312 (E_RNA) where: Base-Base interactions energy: -377.602 where: short stacking energy: -132.193 Base-Backbone interact. energy: 0.514 local terms energy: -131.095498 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -38.473 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: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -478.151925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.151925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.655023 (E_RNA) where: Base-Base interactions energy: -354.260 where: short stacking energy: -123.371 Base-Backbone interact. energy: -0.186 local terms energy: -128.208793 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -478.282630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.282630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.930630 (E_RNA) where: Base-Base interactions energy: -365.004 where: short stacking energy: -133.992 Base-Backbone interact. energy: -0.008 local terms energy: -116.041248 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -493.000096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.000096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.609853 (E_RNA) where: Base-Base interactions energy: -369.832 where: short stacking energy: -131.291 Base-Backbone interact. energy: 0.804 local terms energy: -124.580961 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -593.854661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.854661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.140402 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.000 local terms energy: -167.102248 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -592.312795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.312795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.006987 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.242 local terms energy: -164.603099 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -576.539991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.539991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.152260 (E_RNA) where: Base-Base interactions energy: -411.342 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.041 local terms energy: -165.768798 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -582.340765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.340765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.427076 (E_RNA) where: Base-Base interactions energy: -429.133 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.002 local terms energy: -153.292024 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -571.116099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.116099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.191634 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.000 local terms energy: -154.844142 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -545.588075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.588075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.826833 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.001 local terms energy: -142.435897 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -501.441758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.441758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.319855 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -145.687 Base-Backbone interact. energy: 3.430 local terms energy: -121.573815 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -501.989638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.989638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.279774 (E_RNA) where: Base-Base interactions energy: -374.117 where: short stacking energy: -130.186 Base-Backbone interact. energy: 7.280 local terms energy: -136.443139 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -468.388665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.388665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.412823 (E_RNA) where: Base-Base interactions energy: -349.875 where: short stacking energy: -128.255 Base-Backbone interact. energy: -0.173 local terms energy: -124.364950 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 6.024 (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: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -466.817986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.817986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.617342 (E_RNA) where: Base-Base interactions energy: -347.213 where: short stacking energy: -129.480 Base-Backbone interact. energy: 3.349 local terms energy: -128.754082 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 5.799 (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: 456 Temperature: 0.900000 Total energy: -592.406232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.406232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885964 (E_RNA) where: Base-Base interactions energy: -432.974 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.077 local terms energy: -163.407021 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -587.119757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.119757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.158983 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.023 local terms energy: -161.636303 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -582.252041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.252041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543035 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.043 local terms energy: -165.129875 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -586.145157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.145157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.245526 (E_RNA) where: Base-Base interactions energy: -426.264 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.001 local terms energy: -159.979895 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -566.157637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.157637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.830643 (E_RNA) where: Base-Base interactions energy: -414.855 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.000 local terms energy: -151.975424 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.078 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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -562.525111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.525111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.086894 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.041 local terms energy: -150.523460 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -515.506276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.506276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.060139 (E_RNA) where: Base-Base interactions energy: -375.473 where: short stacking energy: -136.805 Base-Backbone interact. energy: 1.394 local terms energy: -141.980513 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -496.051690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.051690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.941150 (E_RNA) where: Base-Base interactions energy: -366.707 where: short stacking energy: -131.653 Base-Backbone interact. energy: 2.796 local terms energy: -133.030551 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -499.877719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.877719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.934129 (E_RNA) where: Base-Base interactions energy: -383.654 where: short stacking energy: -139.673 Base-Backbone interact. energy: 2.077 local terms energy: -119.357784 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -461.350512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.350512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.562093 (E_RNA) where: Base-Base interactions energy: -346.263 where: short stacking energy: -121.567 Base-Backbone interact. energy: 3.859 local terms energy: -122.157960 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 3.212 (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: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -593.653109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.653109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.997449 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.289 local terms energy: -164.264694 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -583.265110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.265110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.550400 (E_RNA) where: Base-Base interactions energy: -430.183 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.014 local terms energy: -153.463751 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -577.495614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.495614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.707763 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.002 local terms energy: -157.547949 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -575.985623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.985623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.524871 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.001 local terms energy: -153.141104 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -562.362889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.362889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.652259 (E_RNA) where: Base-Base interactions energy: -410.107 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.001 local terms energy: -152.544041 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -558.977286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.977286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.107618 (E_RNA) where: Base-Base interactions energy: -405.261 where: short stacking energy: -145.851 Base-Backbone interact. energy: -0.002 local terms energy: -153.845316 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -503.523863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.523863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.242312 (E_RNA) where: Base-Base interactions energy: -361.342 where: short stacking energy: -126.523 Base-Backbone interact. energy: 0.051 local terms energy: -143.950732 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -34.844 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: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -517.077416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.077416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.754587 (E_RNA) where: Base-Base interactions energy: -380.985 where: short stacking energy: -144.707 Base-Backbone interact. energy: 2.974 local terms energy: -140.743953 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -40.442 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: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -481.749631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.749631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.453877 (E_RNA) where: Base-Base interactions energy: -353.074 where: short stacking energy: -127.764 Base-Backbone interact. energy: 4.509 local terms energy: -136.500964 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -470.889148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.889148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.405386 (E_RNA) where: Base-Base interactions energy: -344.878 where: short stacking energy: -125.995 Base-Backbone interact. energy: -0.230 local terms energy: -130.012057 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -597.513278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.513278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.732598 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.254 local terms energy: -168.782873 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -585.594532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.594532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.718221 (E_RNA) where: Base-Base interactions energy: -423.286 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.042 local terms energy: -162.390398 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -586.029254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.029254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.485800 (E_RNA) where: Base-Base interactions energy: -421.592 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.240 local terms energy: -164.653623 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -581.919236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.919236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.433306 (E_RNA) where: Base-Base interactions energy: -415.335 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.240 local terms energy: -166.857532 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -569.781118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.781118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.039024 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.001 local terms energy: -151.412207 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -562.453839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.453839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.680678 (E_RNA) where: Base-Base interactions energy: -409.769 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.006 local terms energy: -152.905475 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -516.014413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.014413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.650431 (E_RNA) where: Base-Base interactions energy: -388.357 where: short stacking energy: -142.413 Base-Backbone interact. energy: -0.207 local terms energy: -128.086295 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -485.129160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.129160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.751683 (E_RNA) where: Base-Base interactions energy: -369.602 where: short stacking energy: -130.255 Base-Backbone interact. energy: -0.288 local terms energy: -117.862436 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -36.220 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -468.297777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.297777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.185727 (E_RNA) where: Base-Base interactions energy: -348.704 where: short stacking energy: -129.181 Base-Backbone interact. energy: -0.665 local terms energy: -126.817303 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -492.400453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.400453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.243605 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -130.217 Base-Backbone interact. energy: -0.010 local terms energy: -142.733746 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -591.800151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.800151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.104978 (E_RNA) where: Base-Base interactions energy: -430.635 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.000 local terms energy: -161.469088 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -583.676862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.676862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.943020 (E_RNA) where: Base-Base interactions energy: -423.899 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.168 local terms energy: -159.875491 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -587.959526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.959526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.706181 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -163.901 Base-Backbone interact. energy: 0.912 local terms energy: -166.768775 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -576.351367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.351367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.537264 (E_RNA) where: Base-Base interactions energy: -409.508 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.189 local terms energy: -166.840479 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -578.205450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.205450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.436759 (E_RNA) where: Base-Base interactions energy: -420.499 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.003 local terms energy: -158.016504 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -554.653941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.653941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.077719 (E_RNA) where: Base-Base interactions energy: -398.609 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.000 local terms energy: -156.724403 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -526.383812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.383812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.764013 (E_RNA) where: Base-Base interactions energy: -400.095 where: short stacking energy: -147.708 Base-Backbone interact. energy: -1.255 local terms energy: -125.413958 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -41.847 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: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -473.659725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.659725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.332073 (E_RNA) where: Base-Base interactions energy: -349.499 where: short stacking energy: -126.005 Base-Backbone interact. energy: 0.755 local terms energy: -127.588020 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -493.583486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.583486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.940739 (E_RNA) where: Base-Base interactions energy: -355.339 where: short stacking energy: -126.518 Base-Backbone interact. energy: 0.108 local terms energy: -140.980374 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -461.881253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.881253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.770534 (E_RNA) where: Base-Base interactions energy: -351.151 where: short stacking energy: -132.132 Base-Backbone interact. energy: -0.623 local terms energy: -112.996535 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -583.974914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.974914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.205163 (E_RNA) where: Base-Base interactions energy: -424.187 where: short stacking energy: -159.950 Base-Backbone interact. energy: -0.001 local terms energy: -160.016969 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -585.427011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.427011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.541920 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.001 local terms energy: -161.881360 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -577.068649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.068649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.123470 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.004 local terms energy: -152.737891 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -566.092287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.092287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539963 (E_RNA) where: Base-Base interactions energy: -406.872 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.002 local terms energy: -159.665790 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -570.279027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.279027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.777737 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.591 local terms energy: -154.394392 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -564.726938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.726938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.107118 (E_RNA) where: Base-Base interactions energy: -410.704 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.001 local terms energy: -154.402524 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -511.193632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.193632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.522528 (E_RNA) where: Base-Base interactions energy: -382.603 where: short stacking energy: -136.265 Base-Backbone interact. energy: -0.674 local terms energy: -128.245467 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -469.999838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.999838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.652462 (E_RNA) where: Base-Base interactions energy: -344.355 where: short stacking energy: -123.343 Base-Backbone interact. energy: -0.598 local terms energy: -126.748541 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -490.404711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.404711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.726005 (E_RNA) where: Base-Base interactions energy: -364.679 where: short stacking energy: -128.852 Base-Backbone interact. energy: 1.840 local terms energy: -127.887885 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -466.304501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.304501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.635652 (E_RNA) where: Base-Base interactions energy: -344.701 where: short stacking energy: -124.900 Base-Backbone interact. energy: 0.702 local terms energy: -126.635971 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -591.389390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.389390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.448834 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.002 local terms energy: -161.558512 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -586.282813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.282813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.534833 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.280 local terms energy: -160.164236 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -580.718483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.718483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.915590 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.000 local terms energy: -155.172831 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -578.506122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.506122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708543 (E_RNA) where: Base-Base interactions energy: -418.909 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.079 local terms energy: -159.720404 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -51.110 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: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -557.851181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.851181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.015957 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.013 local terms energy: -151.108456 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -532.867086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.867086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.435743 (E_RNA) where: Base-Base interactions energy: -391.446 where: short stacking energy: -142.364 Base-Backbone interact. energy: -0.663 local terms energy: -141.327206 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -557.924037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.924037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084923 (E_RNA) where: Base-Base interactions energy: -407.836 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.238 local terms energy: -150.010847 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -482.596424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.596424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.466838 (E_RNA) where: Base-Base interactions energy: -355.548 where: short stacking energy: -132.634 Base-Backbone interact. energy: 0.513 local terms energy: -132.431800 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 4.870 (S_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: 461 Temperature: 1.300000 Total energy: -488.460637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.460637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.494025 (E_RNA) where: Base-Base interactions energy: -363.668 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.401 local terms energy: -127.618017 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -479.710039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.710039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.449237 (E_RNA) where: Base-Base interactions energy: -358.941 where: short stacking energy: -134.396 Base-Backbone interact. energy: 2.163 local terms energy: -125.671971 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -36.490 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: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -596.147063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.147063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.323043 (E_RNA) where: Base-Base interactions energy: -430.462 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.002 local terms energy: -166.399263 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -582.363544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.363544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.616920 (E_RNA) where: Base-Base interactions energy: -424.207 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.281 local terms energy: -158.129685 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -581.341385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.341385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.528934 (E_RNA) where: Base-Base interactions energy: -422.997 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.002 local terms energy: -158.529156 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -571.776502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.776502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026144 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -153.868 Base-Backbone interact. energy: -0.002 local terms energy: -160.630990 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -570.244981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.244981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.525864 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.002 local terms energy: -162.796842 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -532.964233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.964233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.234421 (E_RNA) where: Base-Base interactions energy: -390.828 where: short stacking energy: -141.978 Base-Backbone interact. energy: 0.610 local terms energy: -143.016390 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -551.534957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.534957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.715348 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.001 local terms energy: -150.730266 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -492.473903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.473903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.871560 (E_RNA) where: Base-Base interactions energy: -369.093 where: short stacking energy: -132.060 Base-Backbone interact. energy: 0.146 local terms energy: -124.924245 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -36.119 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: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -484.970131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.970131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.643651 (E_RNA) where: Base-Base interactions energy: -361.023 where: short stacking energy: -127.313 Base-Backbone interact. energy: -0.280 local terms energy: -124.340559 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -437.339805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.339805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.393970 (E_RNA) where: Base-Base interactions energy: -330.544 where: short stacking energy: -118.573 Base-Backbone interact. energy: -0.316 local terms energy: -112.534457 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -32.541 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: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -593.466616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.466616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.694596 (E_RNA) where: Base-Base interactions energy: -426.351 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.009 local terms energy: -167.333948 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -590.983254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.733773 (E_RNA) where: Base-Base interactions energy: -428.122 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.002 local terms energy: -163.610419 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.155 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: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -580.491066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.491066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.001786 (E_RNA) where: Base-Base interactions energy: -422.465 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.000 local terms energy: -158.536666 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.639 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: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -585.348354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.587877 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.000 local terms energy: -162.429954 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -564.383980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.383980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.901948 (E_RNA) where: Base-Base interactions energy: -415.214 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.239 local terms energy: -149.448695 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -49.471 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: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -558.071304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.071304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.517083 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.000 local terms energy: -154.531636 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -520.260371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.260371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.858432 (E_RNA) where: Base-Base interactions energy: -390.538 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.432 local terms energy: -129.888671 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -504.799763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.799763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.454201 (E_RNA) where: Base-Base interactions energy: -374.856 where: short stacking energy: -134.890 Base-Backbone interact. energy: 1.505 local terms energy: -132.102793 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -36.040 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -474.453771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.453771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.717141 (E_RNA) where: Base-Base interactions energy: -347.616 where: short stacking energy: -131.456 Base-Backbone interact. energy: 0.407 local terms energy: -131.565320 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -432.020162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.020162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.273238 (E_RNA) where: Base-Base interactions energy: -315.847 where: short stacking energy: -119.242 Base-Backbone interact. energy: -0.069 local terms energy: -122.357736 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -592.630178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.630178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.776696 (E_RNA) where: Base-Base interactions energy: -432.683 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.001 local terms energy: -160.432773 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -589.962179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.962179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.164365 (E_RNA) where: Base-Base interactions energy: -424.343 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.596 local terms energy: -165.225460 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -582.949282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.129186 (E_RNA) where: Base-Base interactions energy: -422.299 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.001 local terms energy: -160.829141 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -572.660918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.660918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810134 (E_RNA) where: Base-Base interactions energy: -407.802 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.003 local terms energy: -165.102225 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -562.427502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.427502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.970658 (E_RNA) where: Base-Base interactions energy: -413.320 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.001 local terms energy: -149.649518 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -555.206621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.206621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.574584 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.005 local terms energy: -149.322880 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -498.849178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.849178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.498689 (E_RNA) where: Base-Base interactions energy: -373.228 where: short stacking energy: -132.870 Base-Backbone interact. energy: 1.224 local terms energy: -128.495233 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -37.791 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: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -511.077830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.077830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.529677 (E_RNA) where: Base-Base interactions energy: -369.766 where: short stacking energy: -138.594 Base-Backbone interact. energy: -1.649 local terms energy: -142.114074 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -38.049 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: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -500.489761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.489761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.682615 (E_RNA) where: Base-Base interactions energy: -359.662 where: short stacking energy: -129.219 Base-Backbone interact. energy: 0.160 local terms energy: -142.180417 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -469.058070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.058070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.207307 (E_RNA) where: Base-Base interactions energy: -334.734 where: short stacking energy: -115.256 Base-Backbone interact. energy: 1.708 local terms energy: -138.181926 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -37.145 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: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -598.046477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.046477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.103486 (E_RNA) where: Base-Base interactions energy: -429.690 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.001 local terms energy: -168.413215 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -585.377071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.377071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.405165 (E_RNA) where: Base-Base interactions energy: -428.492 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.003 local terms energy: -156.909755 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -575.561070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.561070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.696734 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.013 local terms energy: -159.745156 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -578.004319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.004319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.202938 (E_RNA) where: Base-Base interactions energy: -417.597 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.001 local terms energy: -160.604925 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -570.318095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.318095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645352 (E_RNA) where: Base-Base interactions energy: -413.213 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.005 local terms energy: -157.427659 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -553.965944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.965944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.258230 (E_RNA) where: Base-Base interactions energy: -399.652 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.280 local terms energy: -154.325720 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -508.419947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.419947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.637158 (E_RNA) where: Base-Base interactions energy: -379.067 where: short stacking energy: -134.829 Base-Backbone interact. energy: 0.969 local terms energy: -136.539301 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -496.760815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.760815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.195673 (E_RNA) where: Base-Base interactions energy: -358.120 where: short stacking energy: -130.141 Base-Backbone interact. energy: -1.286 local terms energy: -139.789904 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -487.851234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.851234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.418932 (E_RNA) where: Base-Base interactions energy: -359.547 where: short stacking energy: -132.300 Base-Backbone interact. energy: 2.540 local terms energy: -133.411855 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -37.524 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -473.725289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.725289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.358642 (E_RNA) where: Base-Base interactions energy: -355.474 where: short stacking energy: -131.502 Base-Backbone interact. energy: -0.183 local terms energy: -121.700856 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -590.103504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.103504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367870 (E_RNA) where: Base-Base interactions energy: -432.048 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.043 local terms energy: -158.277809 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -587.552517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.711467 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.001 local terms energy: -168.552171 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -584.097276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.097276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.212754 (E_RNA) where: Base-Base interactions energy: -416.307 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.360 local terms energy: -167.883887 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -559.499087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.499087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.725919 (E_RNA) where: Base-Base interactions energy: -412.718 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.019 local terms energy: -148.755687 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -560.528361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.528361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.758337 (E_RNA) where: Base-Base interactions energy: -418.462 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.043 local terms energy: -142.253383 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -557.013626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.013626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.652670 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -154.583 Base-Backbone interact. energy: -0.000 local terms energy: -149.808824 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -506.477802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.477802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.968635 (E_RNA) where: Base-Base interactions energy: -367.468 where: short stacking energy: -133.401 Base-Backbone interact. energy: -0.217 local terms energy: -140.284009 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -509.343785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.343785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.606389 (E_RNA) where: Base-Base interactions energy: -377.822 where: short stacking energy: -136.400 Base-Backbone interact. energy: 0.757 local terms energy: -133.541470 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -486.528067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.528067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.803171 (E_RNA) where: Base-Base interactions energy: -360.696 where: short stacking energy: -126.700 Base-Backbone interact. energy: -1.427 local terms energy: -124.680930 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -461.129965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.129965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.105124 (E_RNA) where: Base-Base interactions energy: -360.278 where: short stacking energy: -130.922 Base-Backbone interact. energy: 7.642 local terms energy: -112.185179 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -590.071534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.071534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234862 (E_RNA) where: Base-Base interactions energy: -425.823 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.122 local terms energy: -164.289073 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -587.044954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.044954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.387078 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.004 local terms energy: -164.227360 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -578.106097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.106097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.405059 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.291 local terms energy: -163.251335 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -568.712463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.182210 (E_RNA) where: Base-Base interactions energy: -411.803 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.007 local terms energy: -157.372286 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -569.035060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.035060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988558 (E_RNA) where: Base-Base interactions energy: -407.767 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.048 local terms energy: -163.212406 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -550.756019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.756019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.124782 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.011 local terms energy: -135.839559 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -522.837545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.837545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.259546 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -141.936 Base-Backbone interact. energy: -0.688 local terms energy: -135.556185 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -484.761263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.761263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.254825 (E_RNA) where: Base-Base interactions energy: -350.499 where: short stacking energy: -131.283 Base-Backbone interact. energy: 0.184 local terms energy: -135.939250 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -35.233 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: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -482.005632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.005632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.648275 (E_RNA) where: Base-Base interactions energy: -359.432 where: short stacking energy: -125.330 Base-Backbone interact. energy: 0.375 local terms energy: -125.591479 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -40.192 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: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -463.937298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.937298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.243875 (E_RNA) where: Base-Base interactions energy: -336.951 where: short stacking energy: -121.617 Base-Backbone interact. energy: -0.269 local terms energy: -130.023554 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -605.043859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.043859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.328122 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.008 local terms energy: -174.020094 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -591.355143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.598619 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.045 local terms energy: -164.864112 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -581.302179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.302179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.781193 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.002 local terms energy: -164.938096 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -583.898520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.898520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.211447 (E_RNA) where: Base-Base interactions energy: -414.238 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.238 local terms energy: -169.735004 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -556.618456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.618456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.319527 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.008 local terms energy: -147.433392 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -45.831 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: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -566.438053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.438053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.821432 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.015 local terms energy: -163.960739 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -521.329059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.329059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.400128 (E_RNA) where: Base-Base interactions energy: -379.615 where: short stacking energy: -133.751 Base-Backbone interact. energy: 2.715 local terms energy: -145.500108 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -36.851 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: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -489.374017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.374017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.557541 (E_RNA) where: Base-Base interactions energy: -369.587 where: short stacking energy: -126.260 Base-Backbone interact. energy: -0.361 local terms energy: -119.609777 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -500.755335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.755335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.472330 (E_RNA) where: Base-Base interactions energy: -369.442 where: short stacking energy: -138.592 Base-Backbone interact. energy: 0.395 local terms energy: -132.425683 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -443.191344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.191344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.116877 (E_RNA) where: Base-Base interactions energy: -330.768 where: short stacking energy: -120.449 Base-Backbone interact. energy: 1.758 local terms energy: -117.465060 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -589.527453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.527453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.927386 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.005 local terms energy: -167.633036 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -602.950641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.950641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.349439 (E_RNA) where: Base-Base interactions energy: -433.741 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.001 local terms energy: -169.607315 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -575.975914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.975914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.201814 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.989 local terms energy: -150.891377 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -588.842311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.842311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.921381 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.284 local terms energy: -156.565831 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -568.316687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.316687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.612688 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.001 local terms energy: -157.890743 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -516.989702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.989702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.243817 (E_RNA) where: Base-Base interactions energy: -377.985 where: short stacking energy: -140.701 Base-Backbone interact. energy: 0.456 local terms energy: -141.714426 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -554.621385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.621385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.101902 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.299 local terms energy: -146.301042 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -496.528847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.528847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.119422 (E_RNA) where: Base-Base interactions energy: -366.802 where: short stacking energy: -134.999 Base-Backbone interact. energy: 0.536 local terms energy: -131.853467 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -40.568 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -472.197204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.197204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.837352 (E_RNA) where: Base-Base interactions energy: -348.462 where: short stacking energy: -124.558 Base-Backbone interact. energy: 1.482 local terms energy: -128.857883 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 3.640 (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: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -457.273197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.273197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.304671 (E_RNA) where: Base-Base interactions energy: -337.893 where: short stacking energy: -129.052 Base-Backbone interact. energy: 0.232 local terms energy: -122.642995 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -597.149238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.149238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.373491 (E_RNA) where: Base-Base interactions energy: -435.241 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.122 local terms energy: -162.010579 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -592.565485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.565485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.002016 (E_RNA) where: Base-Base interactions energy: -429.240 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.041 local terms energy: -164.623924 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -586.957209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.957209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.502929 (E_RNA) where: Base-Base interactions energy: -431.555 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.002 local terms energy: -155.945376 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -560.593975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.593975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.777783 (E_RNA) where: Base-Base interactions energy: -412.925 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.046 local terms energy: -147.806722 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -572.702935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.702935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.928183 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.001 local terms energy: -155.589535 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -516.910610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.910610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.618116 (E_RNA) where: Base-Base interactions energy: -372.770 where: short stacking energy: -129.794 Base-Backbone interact. energy: 0.590 local terms energy: -146.438350 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -39.248 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: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -563.313357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.313357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.743550 (E_RNA) where: Base-Base interactions energy: -415.721 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.001 local terms energy: -148.021461 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -498.435577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.435577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.010946 (E_RNA) where: Base-Base interactions energy: -386.734 where: short stacking energy: -141.864 Base-Backbone interact. energy: 3.189 local terms energy: -115.466229 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -473.803826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.803826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.867379 (E_RNA) where: Base-Base interactions energy: -349.345 where: short stacking energy: -131.363 Base-Backbone interact. energy: 0.030 local terms energy: -126.553271 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -37.700 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: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -458.687949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.687949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.845715 (E_RNA) where: Base-Base interactions energy: -353.836 where: short stacking energy: -127.447 Base-Backbone interact. energy: 1.593 local terms energy: -109.603176 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -35.225 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: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -596.785377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.158368 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.001 local terms energy: -170.578170 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -52.607 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -589.250297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.250297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358581 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.000 local terms energy: -166.316983 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -570.788759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128716 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.247 local terms energy: -150.563604 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -575.414370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.414370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.692973 (E_RNA) where: Base-Base interactions energy: -415.697 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.000 local terms energy: -159.995253 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -561.642185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.642185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.767414 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.026 local terms energy: -142.861305 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -566.421464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.421464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.765614 (E_RNA) where: Base-Base interactions energy: -411.757 where: short stacking energy: -156.243 Base-Backbone interact. energy: -0.001 local terms energy: -155.733827 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -515.873199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.873199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.613422 (E_RNA) where: Base-Base interactions energy: -381.983 where: short stacking energy: -132.952 Base-Backbone interact. energy: -0.125 local terms energy: -134.505649 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -38.048 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: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -492.930642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.930642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.616680 (E_RNA) where: Base-Base interactions energy: -365.690 where: short stacking energy: -129.011 Base-Backbone interact. energy: 0.934 local terms energy: -129.312360 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -502.029679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.029679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.756066 (E_RNA) where: Base-Base interactions energy: -363.669 where: short stacking energy: -131.011 Base-Backbone interact. energy: 4.208 local terms energy: -144.295493 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -39.755 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: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -457.765974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.765974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.844613 (E_RNA) where: Base-Base interactions energy: -336.684 where: short stacking energy: -120.362 Base-Backbone interact. energy: 0.810 local terms energy: -122.970130 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -599.327405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.327405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530327 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.001 local terms energy: -163.123801 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -589.426771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.504165 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.006 local terms energy: -163.282245 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -578.297754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.297754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.584771 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.000 local terms energy: -158.466839 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -561.602508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.602508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.124451 (E_RNA) where: Base-Base interactions energy: -407.263 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.002 local terms energy: -154.858971 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -556.912808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.912808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.625103 (E_RNA) where: Base-Base interactions energy: -404.737 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.056 local terms energy: -152.832576 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -554.299074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.299074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.594758 (E_RNA) where: Base-Base interactions energy: -411.230 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.282 local terms energy: -143.996737 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -507.865487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.865487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.604117 (E_RNA) where: Base-Base interactions energy: -381.084 where: short stacking energy: -138.242 Base-Backbone interact. energy: 1.414 local terms energy: -128.934166 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -500.394397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.394397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.073585 (E_RNA) where: Base-Base interactions energy: -372.746 where: short stacking energy: -132.282 Base-Backbone interact. energy: -1.086 local terms energy: -130.241168 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -492.643441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.643441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.581842 (E_RNA) where: Base-Base interactions energy: -360.664 where: short stacking energy: -135.995 Base-Backbone interact. energy: 1.266 local terms energy: -136.183903 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -435.611440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.611440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.129780 (E_RNA) where: Base-Base interactions energy: -319.956 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.608 local terms energy: -118.564791 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -590.919473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.263487 (E_RNA) where: Base-Base interactions energy: -425.277 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.063 local terms energy: -165.923001 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -51.285 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: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -593.669529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.669529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917920 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.002 local terms energy: -173.729046 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -598.940892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.940892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.235916 (E_RNA) where: Base-Base interactions energy: -433.166 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.001 local terms energy: -168.674144 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -578.057515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.057515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.094658 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.008 local terms energy: -157.573661 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -546.182002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.182002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.545205 (E_RNA) where: Base-Base interactions energy: -403.656 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.077 local terms energy: -142.812322 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -46.111 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: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -559.132824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.132824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.451962 (E_RNA) where: Base-Base interactions energy: -406.090 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.575 local terms energy: -152.786463 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -48.432 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: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -516.973326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.973326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.906907 (E_RNA) where: Base-Base interactions energy: -376.777 where: short stacking energy: -143.934 Base-Backbone interact. energy: 0.796 local terms energy: -142.925884 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -39.215 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: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -492.191147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.191147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.193925 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -141.770 Base-Backbone interact. energy: 1.435 local terms energy: -123.915079 where: bonds (distance) C4'-P energy: -6.926 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -497.168488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.168488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.556205 (E_RNA) where: Base-Base interactions energy: -371.479 where: short stacking energy: -127.679 Base-Backbone interact. energy: 0.283 local terms energy: -129.360404 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -462.195365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.195365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.216249 (E_RNA) where: Base-Base interactions energy: -346.820 where: short stacking energy: -124.743 Base-Backbone interact. energy: -1.610 local terms energy: -115.785843 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -35.298 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: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -599.130427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.130427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.213362 (E_RNA) where: Base-Base interactions energy: -433.856 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.002 local terms energy: -165.355736 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -592.766711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.299261 (E_RNA) where: Base-Base interactions energy: -427.945 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.173 local terms energy: -165.180903 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -587.525109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.525109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.935471 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.003 local terms energy: -165.058995 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -570.022527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.022527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.180271 (E_RNA) where: Base-Base interactions energy: -415.417 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.411 local terms energy: -154.352135 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -562.342902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.573399 (E_RNA) where: Base-Base interactions energy: -419.005 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.002 local terms energy: -143.566427 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -538.161268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.161268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.654420 (E_RNA) where: Base-Base interactions energy: -393.557 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.005 local terms energy: -145.092842 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -498.055126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.055126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.254757 (E_RNA) where: Base-Base interactions energy: -367.852 where: short stacking energy: -135.060 Base-Backbone interact. energy: 0.765 local terms energy: -132.167717 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -40.647 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: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -495.477729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.477729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.323815 (E_RNA) where: Base-Base interactions energy: -370.463 where: short stacking energy: -134.308 Base-Backbone interact. energy: -0.774 local terms energy: -128.087189 where: bonds (distance) C4'-P energy: -7.871 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -487.327759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.327759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.499481 (E_RNA) where: Base-Base interactions energy: -367.023 where: short stacking energy: -131.089 Base-Backbone interact. energy: -1.487 local terms energy: -118.989839 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -468.119552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.119552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.224686 (E_RNA) where: Base-Base interactions energy: -340.649 where: short stacking energy: -122.112 Base-Backbone interact. energy: -0.961 local terms energy: -127.614785 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -598.422729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.422729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.692433 (E_RNA) where: Base-Base interactions energy: -428.987 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.001 local terms energy: -169.704132 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.478 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: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -594.181213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.181213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.376076 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.281 local terms energy: -167.432636 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -585.198857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.198857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504817 (E_RNA) where: Base-Base interactions energy: -419.764 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.002 local terms energy: -165.738812 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -567.043086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.043086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365703 (E_RNA) where: Base-Base interactions energy: -419.685 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.001 local terms energy: -147.679266 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -561.730002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.730002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.874688 (E_RNA) where: Base-Base interactions energy: -416.082 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.003 local terms energy: -145.789891 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -543.741752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.741752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245050 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -152.988 Base-Backbone interact. energy: -0.037 local terms energy: -151.321659 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -49.158 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: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -498.682219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.682219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.733664 (E_RNA) where: Base-Base interactions energy: -383.742 where: short stacking energy: -140.533 Base-Backbone interact. energy: 1.555 local terms energy: -117.547193 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -38.121 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: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -490.325515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.325515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.866025 (E_RNA) where: Base-Base interactions energy: -351.914 where: short stacking energy: -130.004 Base-Backbone interact. energy: -2.213 local terms energy: -136.739275 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -475.482884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.482884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.030810 (E_RNA) where: Base-Base interactions energy: -356.751 where: short stacking energy: -125.983 Base-Backbone interact. energy: 0.945 local terms energy: -126.224677 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -456.578270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.578270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.811907 (E_RNA) where: Base-Base interactions energy: -343.665 where: short stacking energy: -120.044 Base-Backbone interact. energy: 0.202 local terms energy: -114.348688 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -9.890 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -35.355 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: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -595.051385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.051385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100964 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.041 local terms energy: -164.566862 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -582.334825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.334825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.562053 (E_RNA) where: Base-Base interactions energy: -423.217 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.053 local terms energy: -159.292082 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -573.285143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.781474 (E_RNA) where: Base-Base interactions energy: -416.211 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.180 local terms energy: -157.406884 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -567.616898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.616898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.908786 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.003 local terms energy: -150.613429 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -49.561 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -549.118516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.118516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.609224 (E_RNA) where: Base-Base interactions energy: -402.638 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.000 local terms energy: -146.970569 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -48.192 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: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -566.382626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.382626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.672506 (E_RNA) where: Base-Base interactions energy: -417.613 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.243 local terms energy: -148.816293 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -502.191260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.191260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.193932 (E_RNA) where: Base-Base interactions energy: -371.239 where: short stacking energy: -137.957 Base-Backbone interact. energy: 2.189 local terms energy: -134.144276 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -36.447 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: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -495.416586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.416586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.484917 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -140.249 Base-Backbone interact. energy: 5.193 local terms energy: -111.213181 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -36.685 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: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -453.869519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.869519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.812365 (E_RNA) where: Base-Base interactions energy: -334.488 where: short stacking energy: -118.005 Base-Backbone interact. energy: 1.108 local terms energy: -123.432300 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -496.120597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.120597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.904753 (E_RNA) where: Base-Base interactions energy: -367.909 where: short stacking energy: -133.163 Base-Backbone interact. energy: -1.544 local terms energy: -129.452224 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -603.094793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.141687 (E_RNA) where: Base-Base interactions energy: -431.450 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.000 local terms energy: -171.742879 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -576.081420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.081420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.745447 (E_RNA) where: Base-Base interactions energy: -428.134 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.002 local terms energy: -149.702387 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -579.779235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.779235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.954558 (E_RNA) where: Base-Base interactions energy: -421.184 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.001 local terms energy: -158.769248 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -575.619087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.096713 (E_RNA) where: Base-Base interactions energy: -418.876 where: short stacking energy: -157.716 Base-Backbone interact. energy: -0.004 local terms energy: -157.216185 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.111 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: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -572.749469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.749469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.004276 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.008 local terms energy: -152.564661 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -561.540354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.540354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.895504 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.027 local terms energy: -157.239182 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -505.484827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.484827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.827614 (E_RNA) where: Base-Base interactions energy: -361.001 where: short stacking energy: -128.979 Base-Backbone interact. energy: 0.603 local terms energy: -147.429806 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -40.575 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: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -490.903208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.903208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.588094 (E_RNA) where: Base-Base interactions energy: -356.553 where: short stacking energy: -135.697 Base-Backbone interact. energy: 1.003 local terms energy: -137.037567 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -451.216766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.216766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.863812 (E_RNA) where: Base-Base interactions energy: -342.772 where: short stacking energy: -123.345 Base-Backbone interact. energy: 2.003 local terms energy: -113.094571 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -29.643 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: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -480.410758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.410758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.254329 (E_RNA) where: Base-Base interactions energy: -355.860 where: short stacking energy: -124.993 Base-Backbone interact. energy: 2.021 local terms energy: -127.414994 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -590.787868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.787868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.012484 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.041 local terms energy: -164.480987 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -581.906817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.051338 (E_RNA) where: Base-Base interactions energy: -426.813 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.003 local terms energy: -156.070895 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -581.686622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.686622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.024940 (E_RNA) where: Base-Base interactions energy: -420.605 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.003 local terms energy: -161.417416 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -574.188645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.188645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.319902 (E_RNA) where: Base-Base interactions energy: -423.186 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.002 local terms energy: -151.131365 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -561.213368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.213368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.774690 (E_RNA) where: Base-Base interactions energy: -413.164 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.000 local terms energy: -148.610687 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -563.512504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.512504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.909751 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.007 local terms energy: -144.117021 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -47.559 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: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -501.757397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.757397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.139935 (E_RNA) where: Base-Base interactions energy: -370.556 where: short stacking energy: -137.367 Base-Backbone interact. energy: 0.876 local terms energy: -133.459456 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -38.258 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: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -493.575150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.575150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.373370 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -138.848 Base-Backbone interact. energy: -1.811 local terms energy: -117.181399 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -471.411085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.411085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.718950 (E_RNA) where: Base-Base interactions energy: -354.354 where: short stacking energy: -131.768 Base-Backbone interact. energy: -0.080 local terms energy: -120.824053 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -475.559084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.559084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.881906 (E_RNA) where: Base-Base interactions energy: -365.135 where: short stacking energy: -129.379 Base-Backbone interact. energy: -1.722 local terms energy: -111.024692 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 2.323 (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: 479 Temperature: 0.900000 Total energy: -606.916581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.916581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.962517 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.000 local terms energy: -170.717188 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -579.978595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.978595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.091155 (E_RNA) where: Base-Base interactions energy: -422.196 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.002 local terms energy: -157.929699 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -578.135756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.135756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.526220 (E_RNA) where: Base-Base interactions energy: -417.773 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.001 local terms energy: -160.752801 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -580.826326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.826326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.340493 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.001 local terms energy: -163.310484 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -568.356327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.356327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.566642 (E_RNA) where: Base-Base interactions energy: -424.152 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.002 local terms energy: -144.412882 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -549.944552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.944552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293799 (E_RNA) where: Base-Base interactions energy: -408.188 where: short stacking energy: -152.946 Base-Backbone interact. energy: 1.241 local terms energy: -143.347521 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -505.431406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.431406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.603279 (E_RNA) where: Base-Base interactions energy: -376.182 where: short stacking energy: -141.064 Base-Backbone interact. energy: -0.710 local terms energy: -129.711314 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -39.956 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: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -489.912578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.912578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.763568 (E_RNA) where: Base-Base interactions energy: -362.631 where: short stacking energy: -132.041 Base-Backbone interact. energy: 3.010 local terms energy: -134.707359 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -484.453343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.453343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.836795 (E_RNA) where: Base-Base interactions energy: -360.950 where: short stacking energy: -129.919 Base-Backbone interact. energy: -0.981 local terms energy: -123.905506 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -42.167 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: 479 Temperature: 1.350000 Total energy: -482.861472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.861472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.071605 (E_RNA) where: Base-Base interactions energy: -358.268 where: short stacking energy: -132.187 Base-Backbone interact. energy: 6.573 local terms energy: -132.375927 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -38.442 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: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -584.549706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.549706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.865673 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.004 local terms energy: -155.061888 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -49.181 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: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -587.318263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.602604 (E_RNA) where: Base-Base interactions energy: -420.041 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.002 local terms energy: -167.560298 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -585.145508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.145508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408437 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.046 local terms energy: -169.962415 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -579.481605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.481605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.146699 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.003 local terms energy: -161.349444 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -543.103533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.103533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.602057 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.002 local terms energy: -148.015284 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -560.319662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.319662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.927202 (E_RNA) where: Base-Base interactions energy: -405.966 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.124 local terms energy: -154.837288 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -514.578526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.578526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.990095 (E_RNA) where: Base-Base interactions energy: -376.908 where: short stacking energy: -145.323 Base-Backbone interact. energy: -0.624 local terms energy: -141.458662 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -487.570703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.570703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.077208 (E_RNA) where: Base-Base interactions energy: -367.493 where: short stacking energy: -137.366 Base-Backbone interact. energy: -0.141 local terms energy: -121.443035 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -36.071 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: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -492.378450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.378450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.396437 (E_RNA) where: Base-Base interactions energy: -361.943 where: short stacking energy: -133.033 Base-Backbone interact. energy: -1.204 local terms energy: -130.249386 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -39.305 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: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -502.494115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.494115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.126260 (E_RNA) where: Base-Base interactions energy: -374.343 where: short stacking energy: -135.769 Base-Backbone interact. energy: -0.767 local terms energy: -131.015820 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -589.571966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.571966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.616933 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.013 local terms energy: -161.614844 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -585.802156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.802156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.997117 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.043 local terms energy: -164.478124 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -581.633094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.633094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.959430 (E_RNA) where: Base-Base interactions energy: -419.626 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.001 local terms energy: -162.752906 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -569.716207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.716207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.939566 (E_RNA) where: Base-Base interactions energy: -414.068 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.004 local terms energy: -156.434399 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -563.398452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.398452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.913375 (E_RNA) where: Base-Base interactions energy: -407.511 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.280 local terms energy: -156.121765 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -581.812316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.812316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.299794 (E_RNA) where: Base-Base interactions energy: -420.271 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.000 local terms energy: -162.028513 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -520.287441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.287441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.660915 (E_RNA) where: Base-Base interactions energy: -383.816 where: short stacking energy: -141.520 Base-Backbone interact. energy: 0.226 local terms energy: -137.070023 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -501.057184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.057184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.570423 (E_RNA) where: Base-Base interactions energy: -371.257 where: short stacking energy: -129.791 Base-Backbone interact. energy: 0.298 local terms energy: -130.610848 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -483.562772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.562772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.516658 (E_RNA) where: Base-Base interactions energy: -354.975 where: short stacking energy: -122.476 Base-Backbone interact. energy: 0.727 local terms energy: -134.269271 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 4.954 (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: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -483.398535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.398535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.044827 (E_RNA) where: Base-Base interactions energy: -359.200 where: short stacking energy: -130.959 Base-Backbone interact. energy: 2.764 local terms energy: -132.609682 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 5.646 (S_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: 482 Temperature: 0.900000 Total energy: -587.171312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.171312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.364484 (E_RNA) where: Base-Base interactions energy: -425.956 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.001 local terms energy: -161.698795 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -587.611358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.045728 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.156 local terms energy: -162.444013 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -50.000 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: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -584.577714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.577714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.773786 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.238 local terms energy: -151.000991 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -573.592394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816790 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.001 local terms energy: -155.710096 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -569.396476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.396476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.208929 (E_RNA) where: Base-Base interactions energy: -405.863 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.001 local terms energy: -164.345250 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.744 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: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -559.558295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.558295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.354563 (E_RNA) where: Base-Base interactions energy: -411.813 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.042 local terms energy: -148.499596 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -513.363219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.363219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.414203 (E_RNA) where: Base-Base interactions energy: -382.241 where: short stacking energy: -139.951 Base-Backbone interact. energy: -0.060 local terms energy: -133.112470 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -35.121 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: 482 Temperature: 1.250000 Total energy: -496.574554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.574554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.702001 (E_RNA) where: Base-Base interactions energy: -361.126 where: short stacking energy: -133.709 Base-Backbone interact. energy: -0.327 local terms energy: -139.249229 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 4.127 (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: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -493.531819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.531819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.789725 (E_RNA) where: Base-Base interactions energy: -364.659 where: short stacking energy: -135.032 Base-Backbone interact. energy: 2.486 local terms energy: -133.617218 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -35.642 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: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -478.697495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.697495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.184228 (E_RNA) where: Base-Base interactions energy: -356.893 where: short stacking energy: -133.393 Base-Backbone interact. energy: 2.244 local terms energy: -125.535890 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -599.983040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.983040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210971 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.002 local terms energy: -167.668302 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -582.453246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.453246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.771339 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.001 local terms energy: -158.417777 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -577.111898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.587240 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.001 local terms energy: -155.999604 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -576.172263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.172263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.337426 (E_RNA) where: Base-Base interactions energy: -408.423 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.001 local terms energy: -167.912692 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -562.426558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.426558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.674263 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.005 local terms energy: -149.323428 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -545.764912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.274216 (E_RNA) where: Base-Base interactions energy: -400.520 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.471 local terms energy: -145.283235 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -45.191 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: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -507.480183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.480183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.807152 (E_RNA) where: Base-Base interactions energy: -360.455 where: short stacking energy: -132.803 Base-Backbone interact. energy: 0.778 local terms energy: -150.581449 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -503.987913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.987913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.516207 (E_RNA) where: Base-Base interactions energy: -381.097 where: short stacking energy: -135.622 Base-Backbone interact. energy: -0.619 local terms energy: -122.799798 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -470.832508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.832508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.417093 (E_RNA) where: Base-Base interactions energy: -359.401 where: short stacking energy: -132.675 Base-Backbone interact. energy: 1.494 local terms energy: -114.509831 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -35.514 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: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -501.083003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.083003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.734632 (E_RNA) where: Base-Base interactions energy: -369.297 where: short stacking energy: -134.032 Base-Backbone interact. energy: 2.851 local terms energy: -137.952032 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -594.790800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.790800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.112432 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -168.720 Base-Backbone interact. energy: 1.343 local terms energy: -162.882971 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -583.970471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.970471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.050789 (E_RNA) where: Base-Base interactions energy: -422.251 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.006 local terms energy: -161.793117 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -580.590838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.590838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.603938 (E_RNA) where: Base-Base interactions energy: -419.879 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.214 local terms energy: -160.511363 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -568.915730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.915730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.457978 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.001 local terms energy: -151.815095 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -563.214825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.214825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.486750 (E_RNA) where: Base-Base interactions energy: -409.366 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.003 local terms energy: -157.171235 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -550.792914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.792914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.952547 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.002 local terms energy: -150.188878 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -502.706696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.706696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.803107 (E_RNA) where: Base-Base interactions energy: -365.001 where: short stacking energy: -135.675 Base-Backbone interact. energy: -2.009 local terms energy: -137.792835 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -38.198 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: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -495.841256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.841256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.892640 (E_RNA) where: Base-Base interactions energy: -370.887 where: short stacking energy: -131.170 Base-Backbone interact. energy: -2.470 local terms energy: -124.535448 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -479.087307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.087307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.383603 (E_RNA) where: Base-Base interactions energy: -347.598 where: short stacking energy: -120.573 Base-Backbone interact. energy: -0.780 local terms energy: -133.604147 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -470.835037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.835037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.848664 (E_RNA) where: Base-Base interactions energy: -345.022 where: short stacking energy: -124.308 Base-Backbone interact. energy: 0.238 local terms energy: -127.063856 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -38.579 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: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -589.003540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.003540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.162013 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.018 local terms energy: -150.134779 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -589.917301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.917301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.330100 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.002 local terms energy: -168.773613 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -583.404810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.404810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.568194 (E_RNA) where: Base-Base interactions energy: -416.852 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.007 local terms energy: -166.708861 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -577.631567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.631567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.754360 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.005 local terms energy: -160.230138 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -572.857513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.857513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.413429 (E_RNA) where: Base-Base interactions energy: -413.656 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.002 local terms energy: -159.755354 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -556.190134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.190134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.904349 (E_RNA) where: Base-Base interactions energy: -407.935 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.042 local terms energy: -148.927146 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -516.439062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.439062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.405798 (E_RNA) where: Base-Base interactions energy: -373.432 where: short stacking energy: -134.315 Base-Backbone interact. energy: 0.369 local terms energy: -144.342620 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -486.273168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.273168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.285922 (E_RNA) where: Base-Base interactions energy: -359.349 where: short stacking energy: -131.908 Base-Backbone interact. energy: 1.005 local terms energy: -128.941630 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -36.902 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: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -482.996357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.996357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.328064 (E_RNA) where: Base-Base interactions energy: -374.294 where: short stacking energy: -136.874 Base-Backbone interact. energy: 0.206 local terms energy: -110.438389 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -482.028817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.028817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.945186 (E_RNA) where: Base-Base interactions energy: -349.612 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.773 local terms energy: -132.559694 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -36.213 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: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -599.399010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.399010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.980433 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.005 local terms energy: -172.165089 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -586.544779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.544779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.984471 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.001 local terms energy: -167.892871 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -581.622721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.622721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.685097 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.001 local terms energy: -160.451541 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -572.228161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.228161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.462477 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.001 local terms energy: -159.701827 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -568.766269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.766269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.005259 (E_RNA) where: Base-Base interactions energy: -418.140 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.816 local terms energy: -150.049970 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -49.917 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: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -564.074006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.074006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122325 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -157.721 Base-Backbone interact. energy: -0.588 local terms energy: -144.846643 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -507.121145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.121145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.160081 (E_RNA) where: Base-Base interactions energy: -374.687 where: short stacking energy: -134.202 Base-Backbone interact. energy: -1.050 local terms energy: -132.423332 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -36.235 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: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -495.719653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.719653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.076593 (E_RNA) where: Base-Base interactions energy: -369.178 where: short stacking energy: -138.416 Base-Backbone interact. energy: -0.219 local terms energy: -128.022751 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -475.512951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.512951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.799538 (E_RNA) where: Base-Base interactions energy: -359.989 where: short stacking energy: -128.106 Base-Backbone interact. energy: -0.324 local terms energy: -117.486609 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -485.115576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.115576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.306415 (E_RNA) where: Base-Base interactions energy: -357.404 where: short stacking energy: -133.604 Base-Backbone interact. energy: -1.533 local terms energy: -128.369097 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -38.648 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: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -599.059589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.059589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.197663 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.002 local terms energy: -169.845020 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -592.457467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.457467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.928995 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.002 local terms energy: -169.760241 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -582.355635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.355635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.755646 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.002 local terms energy: -160.382223 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -568.477608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.477608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.769915 (E_RNA) where: Base-Base interactions energy: -409.906 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.318 local terms energy: -158.546446 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.856 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: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -564.258553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.258553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593415 (E_RNA) where: Base-Base interactions energy: -411.251 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.000 local terms energy: -153.342292 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -563.611834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.611834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.746090 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.122 local terms energy: -154.409415 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -494.010726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.010726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.456201 (E_RNA) where: Base-Base interactions energy: -370.258 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.563 local terms energy: -124.635634 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -490.293127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.293127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.375513 (E_RNA) where: Base-Base interactions energy: -349.503 where: short stacking energy: -128.423 Base-Backbone interact. energy: -0.328 local terms energy: -142.544634 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -38.289 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: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -482.079771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.079771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.838882 (E_RNA) where: Base-Base interactions energy: -358.371 where: short stacking energy: -131.832 Base-Backbone interact. energy: -0.462 local terms energy: -125.005304 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -40.523 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: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -473.569091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.569091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.869770 (E_RNA) where: Base-Base interactions energy: -351.743 where: short stacking energy: -129.639 Base-Backbone interact. energy: -0.779 local terms energy: -123.347635 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -594.284703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.284703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.423441 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.000 local terms energy: -167.502027 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -582.391474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.391474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.692463 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.049 local terms energy: -166.318150 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -579.263533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.263533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592257 (E_RNA) where: Base-Base interactions energy: -423.060 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.001 local terms energy: -157.054208 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -573.967971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.967971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.287960 (E_RNA) where: Base-Base interactions energy: -418.831 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.000 local terms energy: -155.456494 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -575.898062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.251260 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.136 local terms energy: -159.104853 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -548.469219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.469219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.151200 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.124 local terms energy: -154.496145 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -45.827 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: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -501.826981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.826981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.104527 (E_RNA) where: Base-Base interactions energy: -360.726 where: short stacking energy: -128.543 Base-Backbone interact. energy: 0.395 local terms energy: -144.773436 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -486.448324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.448324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.541581 (E_RNA) where: Base-Base interactions energy: -364.597 where: short stacking energy: -129.113 Base-Backbone interact. energy: 2.046 local terms energy: -125.990169 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -38.399 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: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -483.863797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.863797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.884399 (E_RNA) where: Base-Base interactions energy: -353.296 where: short stacking energy: -128.482 Base-Backbone interact. energy: 0.127 local terms energy: -131.715723 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -37.508 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: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -485.414127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.414127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.389351 (E_RNA) where: Base-Base interactions energy: -357.676 where: short stacking energy: -132.869 Base-Backbone interact. energy: 0.144 local terms energy: -131.868417 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -591.859832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.859832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.959801 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.041 local terms energy: -169.476545 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -586.030559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.030559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.171400 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.002 local terms energy: -158.537752 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -573.856415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.856415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.202060 (E_RNA) where: Base-Base interactions energy: -416.077 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.003 local terms energy: -158.693848 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -577.587773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.587773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807231 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.002 local terms energy: -155.644383 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -562.832891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.832891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.096081 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.003 local terms energy: -147.634916 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -556.849983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.849983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.208827 (E_RNA) where: Base-Base interactions energy: -405.887 where: short stacking energy: -150.048 Base-Backbone interact. energy: -0.156 local terms energy: -151.165721 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -515.323420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.323420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.245278 (E_RNA) where: Base-Base interactions energy: -389.834 where: short stacking energy: -142.984 Base-Backbone interact. energy: 0.470 local terms energy: -129.125440 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -504.902117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.902117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.555115 (E_RNA) where: Base-Base interactions energy: -372.760 where: short stacking energy: -131.934 Base-Backbone interact. energy: 1.626 local terms energy: -134.420948 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -42.554 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: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -477.214317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.214317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.816631 (E_RNA) where: Base-Base interactions energy: -350.544 where: short stacking energy: -128.136 Base-Backbone interact. energy: -1.114 local terms energy: -128.159229 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -36.076 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: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -483.171000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.171000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.495211 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -131.542 Base-Backbone interact. energy: -0.211 local terms energy: -118.494012 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 5.324 (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: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -588.710393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.710393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.887450 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.003 local terms energy: -160.522063 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -593.772205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.772205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044379 (E_RNA) where: Base-Base interactions energy: -427.741 where: short stacking energy: -164.633 Base-Backbone interact. energy: -0.000 local terms energy: -166.303051 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -575.571555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.571555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572262 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.281 local terms energy: -161.147083 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -573.231203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.231203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.856025 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.042 local terms energy: -157.475482 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -51.951 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: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -574.019061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.019061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.255191 (E_RNA) where: Base-Base interactions energy: -416.141 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.000 local terms energy: -158.113601 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -564.228725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.228725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.685866 (E_RNA) where: Base-Base interactions energy: -408.200 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.016 local terms energy: -156.469220 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -499.498090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.498090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.166162 (E_RNA) where: Base-Base interactions energy: -365.781 where: short stacking energy: -128.909 Base-Backbone interact. energy: -1.366 local terms energy: -134.019676 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -484.612238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.612238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.852063 (E_RNA) where: Base-Base interactions energy: -345.721 where: short stacking energy: -131.670 Base-Backbone interact. energy: -0.202 local terms energy: -140.929528 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -40.829 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: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -494.661054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.661054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.751177 (E_RNA) where: Base-Base interactions energy: -355.282 where: short stacking energy: -130.255 Base-Backbone interact. energy: 1.191 local terms energy: -143.660476 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -471.613858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.613858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.358262 (E_RNA) where: Base-Base interactions energy: -359.668 where: short stacking energy: -135.686 Base-Backbone interact. energy: 0.276 local terms energy: -115.966939 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -593.910603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.910603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077638 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.001 local terms energy: -165.662956 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -587.073633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.330370 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.452 local terms energy: -162.605895 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -583.677746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.677746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963050 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.009 local terms energy: -162.365733 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -573.072987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.072987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728552 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.001 local terms energy: -161.225231 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -566.891265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.891265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.142987 (E_RNA) where: Base-Base interactions energy: -419.109 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.328 local terms energy: -147.705662 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -560.635596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.635596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.279855 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -157.353 Base-Backbone interact. energy: 0.377 local terms energy: -147.992149 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -503.526625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.526625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.295320 (E_RNA) where: Base-Base interactions energy: -378.790 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.267 local terms energy: -125.238567 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -504.338795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.338795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.933603 (E_RNA) where: Base-Base interactions energy: -372.244 where: short stacking energy: -129.697 Base-Backbone interact. energy: 0.468 local terms energy: -133.156792 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -38.552 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: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -488.229074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.229074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.226797 (E_RNA) where: Base-Base interactions energy: -355.399 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.360 local terms energy: -135.468158 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -473.489196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.489196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.844494 (E_RNA) where: Base-Base interactions energy: -349.346 where: short stacking energy: -123.016 Base-Backbone interact. energy: -0.583 local terms energy: -124.916050 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -37.078 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) out arg RESULTS//1/ID_20-ca4a34a5_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -595.019971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.019971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.189063 (E_RNA) where: Base-Base interactions energy: -432.078 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.001 local terms energy: -163.110755 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -588.206747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.206747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.299449 (E_RNA) where: Base-Base interactions energy: -432.043 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.001 local terms energy: -156.256206 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -579.530334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.530334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.642461 (E_RNA) where: Base-Base interactions energy: -424.650 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.043 local terms energy: -154.948880 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -569.972678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.972678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.256649 (E_RNA) where: Base-Base interactions energy: -414.853 where: short stacking energy: -158.308 Base-Backbone interact. energy: 0.488 local terms energy: -156.301033 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -565.926610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.926610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.132151 (E_RNA) where: Base-Base interactions energy: -414.404 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.001 local terms energy: -151.726939 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -566.319924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.319924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312538 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.002 local terms energy: -153.184000 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -495.690339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.690339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.115754 (E_RNA) where: Base-Base interactions energy: -362.256 where: short stacking energy: -138.646 Base-Backbone interact. energy: -0.695 local terms energy: -136.333033 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -495.221348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.221348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.757415 (E_RNA) where: Base-Base interactions energy: -367.473 where: short stacking energy: -138.828 Base-Backbone interact. energy: -0.702 local terms energy: -127.582222 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -471.585347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.585347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.689458 (E_RNA) where: Base-Base interactions energy: -349.454 where: short stacking energy: -128.649 Base-Backbone interact. energy: 0.227 local terms energy: -126.061942 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -481.884895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.884895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.477834 (E_RNA) where: Base-Base interactions energy: -364.575 where: short stacking energy: -128.888 Base-Backbone interact. energy: -0.630 local terms energy: -117.272535 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -601.109130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.109130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.353893 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.002 local terms energy: -165.823178 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -594.121737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.121737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.817490 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.001 local terms energy: -173.162729 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -53.531 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -575.995771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.010044 (E_RNA) where: Base-Base interactions energy: -418.685 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.293 local terms energy: -157.032059 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -576.027360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.027360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.555625 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.001 local terms energy: -155.051991 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -564.659243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.884642 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.001 local terms energy: -151.221385 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -563.654981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.654981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.476828 (E_RNA) where: Base-Base interactions energy: -409.360 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.003 local terms energy: -155.113386 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -496.969045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.969045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.172080 (E_RNA) where: Base-Base interactions energy: -369.676 where: short stacking energy: -133.187 Base-Backbone interact. energy: 0.925 local terms energy: -129.421317 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -36.710 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: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -494.964938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.964938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.242626 (E_RNA) where: Base-Base interactions energy: -354.691 where: short stacking energy: -136.160 Base-Backbone interact. energy: 0.283 local terms energy: -142.834484 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -500.365538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.365538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.301038 (E_RNA) where: Base-Base interactions energy: -376.660 where: short stacking energy: -135.847 Base-Backbone interact. energy: -0.139 local terms energy: -125.501786 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -40.075 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: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -480.275798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.275798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.317056 (E_RNA) where: Base-Base interactions energy: -355.208 where: short stacking energy: -129.906 Base-Backbone interact. energy: 0.254 local terms energy: -127.362880 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -38.219 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)