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/H107-7fc4d7de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H107-7fc4d7de/inputs/seq.fa: 2 curr_seq: _CCAUCUCUUUUCCUUUCUCUU_ curr_seq: _AAGAGAAAGGAAAAGAGAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUCUCUUUUCCUUUCUCUU chainId: B, chainSeq: AAGAGAAAGGAAAAGAGAUGG 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/H107-7fc4d7de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H107-7fc4d7de/inputs/seq.fa: 2 curr_seq: _CCAUCUCUUUUCCUUUCUCUU_ curr_seq: _AAGAGAAAGGAAAAGAGAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUCUCUUUUCCUUUCUCUU chainId: B, chainSeq: AAGAGAAAGGAAAAGAGAUGG 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/H107-7fc4d7de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H107-7fc4d7de/inputs/seq.fa: 2 curr_seq: _CCAUCUCUUUUCCUUUCUCUU_ curr_seq: _AAGAGAAAGGAAAAGAGAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUCUCUUUUCCUUUCUCUU chainId: B, chainSeq: AAGAGAAAGGAAAAGAGAUGG 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/H107-7fc4d7de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H107-7fc4d7de/inputs/seq.fa: 2 curr_seq: _CCAUCUCUUUUCCUUUCUCUU_ curr_seq: _AAGAGAAAGGAAAAGAGAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUCUCUUUUCCUUUCUCUU chainId: B, chainSeq: AAGAGAAAGGAAAAGAGAUGG 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/H107-7fc4d7de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H107-7fc4d7de/inputs/seq.fa: 2 curr_seq: _CCAUCUCUUUUCCUUUCUCUU_ curr_seq: _AAGAGAAAGGAAAAGAGAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUCUCUUUUCCUUUCUCUU chainId: B, chainSeq: AAGAGAAAGGAAAAGAGAUGG 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/H107-7fc4d7de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H107-7fc4d7de/inputs/seq.fa: 2 curr_seq: _CCAUCUCUUUUCCUUUCUCUU_ curr_seq: _AAGAGAAAGGAAAAGAGAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUCUCUUUUCCUUUCUCUU chainId: B, chainSeq: AAGAGAAAGGAAAAGAGAUGG 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/H107-7fc4d7de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H107-7fc4d7de/inputs/seq.fa: 2 curr_seq: _CCAUCUCUUUUCCUUUCUCUU_ curr_seq: _AAGAGAAAGGAAAAGAGAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUCUCUUUUCCUUUCUCUU chainId: B, chainSeq: AAGAGAAAGGAAAAGAGAUGG 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/H107-7fc4d7de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H107-7fc4d7de/inputs/seq.fa: 2 curr_seq: _CCAUCUCUUUUCCUUUCUCUU_ curr_seq: _AAGAGAAAGGAAAAGAGAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUCUCUUUUCCUUUCUCUU chainId: B, chainSeq: AAGAGAAAGGAAAAGAGAUGG 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/H107-7fc4d7de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H107-7fc4d7de/inputs/seq.fa: 2 curr_seq: _CCAUCUCUUUUCCUUUCUCUU_ curr_seq: _AAGAGAAAGGAAAAGAGAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUCUCUUUUCCUUUCUCUU chainId: B, chainSeq: AAGAGAAAGGAAAAGAGAUGG 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/H107-7fc4d7de/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H107-7fc4d7de/inputs/seq.fa: 2 curr_seq: _CCAUCUCUUUUCCUUUCUCUU_ curr_seq: _AAGAGAAAGGAAAAGAGAUGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCAUCUCUUUUCCUUUCUCUU chainId: B, chainSeq: AAGAGAAAGGAAAAGAGAUGG 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: 657.593912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.593912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673409 (E_RNA) where: Base-Base interactions energy: -1.897 where: short stacking energy: -1.897 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: 757.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.593912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.593912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673409 (E_RNA) where: Base-Base interactions energy: -1.897 where: short stacking energy: -1.897 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: 757.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.593912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.593912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673409 (E_RNA) where: Base-Base interactions energy: -1.897 where: short stacking energy: -1.897 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: 757.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.593912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.593912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673409 (E_RNA) where: Base-Base interactions energy: -1.897 where: short stacking energy: -1.897 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: 757.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.593912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.593912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673409 (E_RNA) where: Base-Base interactions energy: -1.897 where: short stacking energy: -1.897 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: 757.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.593912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.593912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673409 (E_RNA) where: Base-Base interactions energy: -1.897 where: short stacking energy: -1.897 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: 757.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.494 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.593912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.593912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673409 (E_RNA) where: Base-Base interactions energy: -1.897 where: short stacking energy: -1.897 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: 757.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.593912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.593912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673409 (E_RNA) where: Base-Base interactions energy: -1.897 where: short stacking energy: -1.897 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: 757.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.593912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.593912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673409 (E_RNA) where: Base-Base interactions energy: -1.897 where: short stacking energy: -1.897 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: 757.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.494 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.593912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.593912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.673409 (E_RNA) where: Base-Base interactions energy: -1.897 where: short stacking energy: -1.897 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: 757.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -384.516649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.516649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.105627 (E_RNA) where: Base-Base interactions energy: -276.678 where: short stacking energy: -76.809 Base-Backbone interact. energy: -0.012 local terms energy: -117.668472 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.947149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.947149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.317789 (E_RNA) where: Base-Base interactions energy: -255.394 where: short stacking energy: -81.328 Base-Backbone interact. energy: -0.177 local terms energy: -100.135000 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -331.190575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.190575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.493507 (E_RNA) where: Base-Base interactions energy: -230.662 where: short stacking energy: -88.100 Base-Backbone interact. energy: -0.526 local terms energy: -111.305524 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 11.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -363.146960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.146960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.479724 (E_RNA) where: Base-Base interactions energy: -270.511 where: short stacking energy: -93.410 Base-Backbone interact. energy: -0.193 local terms energy: -110.588779 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 16.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -359.100267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.100267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.017393 (E_RNA) where: Base-Base interactions energy: -259.790 where: short stacking energy: -86.019 Base-Backbone interact. energy: -0.521 local terms energy: -112.565579 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -319.812783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.812783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.475402 (E_RNA) where: Base-Base interactions energy: -231.964 where: short stacking energy: -63.163 Base-Backbone interact. energy: -0.239 local terms energy: -93.271616 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -371.968154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.968154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.843868 (E_RNA) where: Base-Base interactions energy: -264.246 where: short stacking energy: -92.702 Base-Backbone interact. energy: -0.263 local terms energy: -114.334198 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -327.349657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.349657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.127548 (E_RNA) where: Base-Base interactions energy: -236.252 where: short stacking energy: -92.591 Base-Backbone interact. energy: -0.225 local terms energy: -106.649769 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 15.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -282.518297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.518297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.527805 (E_RNA) where: Base-Base interactions energy: -195.232 where: short stacking energy: -70.126 Base-Backbone interact. energy: -0.163 local terms energy: -99.133368 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 12.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -222.172992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.172992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.068360 (E_RNA) where: Base-Base interactions energy: -155.306 where: short stacking energy: -51.316 Base-Backbone interact. energy: -0.613 local terms energy: -90.149155 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 23.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -397.551639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.551639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.749960 (E_RNA) where: Base-Base interactions energy: -293.582 where: short stacking energy: -89.824 Base-Backbone interact. energy: -0.335 local terms energy: -113.832785 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 10.198 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -384.799797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.799797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.187719 (E_RNA) where: Base-Base interactions energy: -279.703 where: short stacking energy: -81.804 Base-Backbone interact. energy: -0.122 local terms energy: -110.810053 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -356.792620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.792620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.055874 (E_RNA) where: Base-Base interactions energy: -265.118 where: short stacking energy: -84.264 Base-Backbone interact. energy: -1.241 local terms energy: -97.092699 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -3.492 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -390.633405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.633405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.094490 (E_RNA) where: Base-Base interactions energy: -280.494 where: short stacking energy: -103.910 Base-Backbone interact. energy: -0.552 local terms energy: -117.048899 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -391.401803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.401803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.917383 (E_RNA) where: Base-Base interactions energy: -281.891 where: short stacking energy: -107.066 Base-Backbone interact. energy: -0.128 local terms energy: -123.836490 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 13.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -384.307973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.307973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.657657 (E_RNA) where: Base-Base interactions energy: -264.137 where: short stacking energy: -99.828 Base-Backbone interact. energy: -0.712 local terms energy: -131.729326 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 11.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -345.085354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.085354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.892730 (E_RNA) where: Base-Base interactions energy: -257.399 where: short stacking energy: -81.621 Base-Backbone interact. energy: -0.276 local terms energy: -100.761917 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 11.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -394.430288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.430288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.541035 (E_RNA) where: Base-Base interactions energy: -314.153 where: short stacking energy: -101.815 Base-Backbone interact. energy: -0.175 local terms energy: -82.922077 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -10.222 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -349.313717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.313717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.399063 (E_RNA) where: Base-Base interactions energy: -265.581 where: short stacking energy: -89.221 Base-Backbone interact. energy: -0.739 local terms energy: -94.025771 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -279.813077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.813077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.260733 (E_RNA) where: Base-Base interactions energy: -210.407 where: short stacking energy: -65.813 Base-Backbone interact. energy: -0.315 local terms energy: -82.538621 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 13.448 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -416.543997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.543997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.587707 (E_RNA) where: Base-Base interactions energy: -301.703 where: short stacking energy: -93.079 Base-Backbone interact. energy: -0.278 local terms energy: -119.607088 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -402.786932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.786932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.277567 (E_RNA) where: Base-Base interactions energy: -298.268 where: short stacking energy: -98.965 Base-Backbone interact. energy: -0.171 local terms energy: -108.838781 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -20.931 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -404.706787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.706787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.016857 (E_RNA) where: Base-Base interactions energy: -289.907 where: short stacking energy: -92.919 Base-Backbone interact. energy: -0.305 local terms energy: -118.804901 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 4.310 (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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -359.014927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.014927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.444485 (E_RNA) where: Base-Base interactions energy: -260.880 where: short stacking energy: -83.447 Base-Backbone interact. energy: -0.138 local terms energy: -108.209385 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -400.555863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.555863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.904322 (E_RNA) where: Base-Base interactions energy: -285.436 where: short stacking energy: -95.989 Base-Backbone interact. energy: 0.531 local terms energy: -125.628261 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -416.912229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.912229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.185647 (E_RNA) where: Base-Base interactions energy: -313.770 where: short stacking energy: -124.315 Base-Backbone interact. energy: -0.452 local terms energy: -116.964120 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 14.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -388.241922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.241922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.619283 (E_RNA) where: Base-Base interactions energy: -291.676 where: short stacking energy: -96.041 Base-Backbone interact. energy: -0.154 local terms energy: -102.235197 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -328.026037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.026037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.384543 (E_RNA) where: Base-Base interactions energy: -233.175 where: short stacking energy: -61.435 Base-Backbone interact. energy: -0.395 local terms energy: -107.838326 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 13.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -345.425608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.425608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.752876 (E_RNA) where: Base-Base interactions energy: -246.576 where: short stacking energy: -82.648 Base-Backbone interact. energy: -0.784 local terms energy: -106.392953 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -343.305359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.305359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.492243 (E_RNA) where: Base-Base interactions energy: -250.241 where: short stacking energy: -90.041 Base-Backbone interact. energy: -0.083 local terms energy: -100.168289 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -448.755638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.755638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.896069 (E_RNA) where: Base-Base interactions energy: -330.462 where: short stacking energy: -90.566 Base-Backbone interact. energy: -0.246 local terms energy: -123.272470 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -437.309602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.309602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.785242 (E_RNA) where: Base-Base interactions energy: -325.592 where: short stacking energy: -107.119 Base-Backbone interact. energy: -0.465 local terms energy: -117.728072 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -403.185007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.185007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.778140 (E_RNA) where: Base-Base interactions energy: -300.170 where: short stacking energy: -109.666 Base-Backbone interact. energy: -0.607 local terms energy: -114.000884 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 11.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -425.527701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.527701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.849205 (E_RNA) where: Base-Base interactions energy: -314.157 where: short stacking energy: -100.243 Base-Backbone interact. energy: -0.120 local terms energy: -117.572529 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -405.006528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.006528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.685958 (E_RNA) where: Base-Base interactions energy: -298.934 where: short stacking energy: -104.332 Base-Backbone interact. energy: -1.158 local terms energy: -110.594172 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -421.492003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.492003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.449338 (E_RNA) where: Base-Base interactions energy: -309.770 where: short stacking energy: -120.159 Base-Backbone interact. energy: -0.049 local terms energy: -119.630746 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 7.957 (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: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -433.871965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.871965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.576279 (E_RNA) where: Base-Base interactions energy: -315.359 where: short stacking energy: -114.775 Base-Backbone interact. energy: -0.003 local terms energy: -126.214074 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -358.712662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.712662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.995627 (E_RNA) where: Base-Base interactions energy: -266.381 where: short stacking energy: -89.929 Base-Backbone interact. energy: -1.488 local terms energy: -104.127165 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 13.283 (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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -333.937094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.937094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.738832 (E_RNA) where: Base-Base interactions energy: -245.456 where: short stacking energy: -75.024 Base-Backbone interact. energy: 0.151 local terms energy: -95.434194 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -387.373233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.373233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.237255 (E_RNA) where: Base-Base interactions energy: -282.785 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.460 local terms energy: -109.992401 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -451.602132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.602132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.776300 (E_RNA) where: Base-Base interactions energy: -323.962 where: short stacking energy: -111.702 Base-Backbone interact. energy: -0.285 local terms energy: -136.578757 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 9.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -435.090221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.090221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.019880 (E_RNA) where: Base-Base interactions energy: -323.232 where: short stacking energy: -100.535 Base-Backbone interact. energy: -0.801 local terms energy: -116.469938 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -436.264311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.264311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.271831 (E_RNA) where: Base-Base interactions energy: -316.001 where: short stacking energy: -105.664 Base-Backbone interact. energy: 2.042 local terms energy: -127.313210 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -398.491426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.491426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.840893 (E_RNA) where: Base-Base interactions energy: -296.078 where: short stacking energy: -110.752 Base-Backbone interact. energy: -0.457 local terms energy: -109.710060 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -471.649462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.649462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.703766 (E_RNA) where: Base-Base interactions energy: -347.898 where: short stacking energy: -120.421 Base-Backbone interact. energy: -0.589 local terms energy: -125.216477 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -36.640 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: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -402.373078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.373078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.542132 (E_RNA) where: Base-Base interactions energy: -293.298 where: short stacking energy: -106.083 Base-Backbone interact. energy: -1.431 local terms energy: -117.396979 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 9.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -429.166754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.166754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.815455 (E_RNA) where: Base-Base interactions energy: -315.048 where: short stacking energy: -109.561 Base-Backbone interact. energy: -0.594 local terms energy: -120.173677 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -373.589169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.589169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.583639 (E_RNA) where: Base-Base interactions energy: -266.669 where: short stacking energy: -96.037 Base-Backbone interact. energy: -0.197 local terms energy: -114.718002 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -370.885385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.885385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.128835 (E_RNA) where: Base-Base interactions energy: -281.324 where: short stacking energy: -94.036 Base-Backbone interact. energy: 0.338 local terms energy: -96.142821 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 6.243 (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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -353.390721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.390721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.142384 (E_RNA) where: Base-Base interactions energy: -261.548 where: short stacking energy: -93.233 Base-Backbone interact. energy: -0.854 local terms energy: -101.740159 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 10.752 (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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -453.535592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.535592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.086866 (E_RNA) where: Base-Base interactions energy: -338.138 where: short stacking energy: -112.748 Base-Backbone interact. energy: -0.814 local terms energy: -120.135048 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 5.551 (S_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: 7 Temperature: 0.950000 Total energy: -453.356763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.356763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.659517 (E_RNA) where: Base-Base interactions energy: -338.264 where: short stacking energy: -105.314 Base-Backbone interact. energy: -0.310 local terms energy: -119.120475 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 4.303 (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: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -430.630779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.630779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.195500 (E_RNA) where: Base-Base interactions energy: -315.665 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.830 local terms energy: -117.499359 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -483.173078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.173078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.587624 (E_RNA) where: Base-Base interactions energy: -359.476 where: short stacking energy: -126.656 Base-Backbone interact. energy: -0.234 local terms energy: -125.877842 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -406.697745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.697745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.482043 (E_RNA) where: Base-Base interactions energy: -298.787 where: short stacking energy: -108.157 Base-Backbone interact. energy: -0.077 local terms energy: -119.618512 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 11.784 (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: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -443.849521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.849521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.445128 (E_RNA) where: Base-Base interactions energy: -326.593 where: short stacking energy: -117.542 Base-Backbone interact. energy: -0.264 local terms energy: -129.587670 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 12.596 (S_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: 7 Temperature: 1.200000 Total energy: -442.382672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.382672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.570029 (E_RNA) where: Base-Base interactions energy: -331.068 where: short stacking energy: -124.646 Base-Backbone interact. energy: -1.484 local terms energy: -116.017814 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -420.272149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.272149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.834676 (E_RNA) where: Base-Base interactions energy: -301.977 where: short stacking energy: -100.120 Base-Backbone interact. energy: -0.014 local terms energy: -121.843696 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -27.115 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -393.547221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.547221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.453711 (E_RNA) where: Base-Base interactions energy: -297.689 where: short stacking energy: -107.475 Base-Backbone interact. energy: -0.789 local terms energy: -109.975717 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 14.906 (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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -362.377764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.377764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.971385 (E_RNA) where: Base-Base interactions energy: -260.591 where: short stacking energy: -99.461 Base-Backbone interact. energy: -0.294 local terms energy: -114.274855 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 11.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -462.131305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.131305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.365570 (E_RNA) where: Base-Base interactions energy: -343.921 where: short stacking energy: -113.047 Base-Backbone interact. energy: 0.179 local terms energy: -121.443026 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -447.031094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.031094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.189822 (E_RNA) where: Base-Base interactions energy: -323.313 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.446 local terms energy: -127.430717 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 4.159 (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: 8 Temperature: 1.000000 Total energy: -485.413009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.413009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.959433 (E_RNA) where: Base-Base interactions energy: -349.478 where: short stacking energy: -124.960 Base-Backbone interact. energy: -0.317 local terms energy: -137.163949 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -425.584234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.584234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.886058 (E_RNA) where: Base-Base interactions energy: -314.692 where: short stacking energy: -117.829 Base-Backbone interact. energy: -0.141 local terms energy: -119.053404 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -451.821675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.821675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.172775 (E_RNA) where: Base-Base interactions energy: -339.667 where: short stacking energy: -111.481 Base-Backbone interact. energy: -0.127 local terms energy: -116.378497 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -410.703468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.703468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.693042 (E_RNA) where: Base-Base interactions energy: -301.595 where: short stacking energy: -110.574 Base-Backbone interact. energy: -0.399 local terms energy: -120.698967 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 11.990 (S_DIST_RNA) chem. 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: -426.206837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.206837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.294408 (E_RNA) where: Base-Base interactions energy: -317.500 where: short stacking energy: -111.538 Base-Backbone interact. energy: -0.034 local terms energy: -113.760626 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -494.346023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.346023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.133883 (E_RNA) where: Base-Base interactions energy: -362.189 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.918 local terms energy: -134.027397 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -396.635685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.635685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.191241 (E_RNA) where: Base-Base interactions energy: -295.562 where: short stacking energy: -108.141 Base-Backbone interact. energy: -1.678 local terms energy: -109.950727 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 10.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -326.972266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.972266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.724116 (E_RNA) where: Base-Base interactions energy: -245.815 where: short stacking energy: -82.424 Base-Backbone interact. energy: 2.968 local terms energy: -94.877136 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 10.752 (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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -463.027785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.027785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.610280 (E_RNA) where: Base-Base interactions energy: -335.688 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.131 local terms energy: -130.791927 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -28.450 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -506.890007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.890007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.827810 (E_RNA) where: Base-Base interactions energy: -365.292 where: short stacking energy: -122.743 Base-Backbone interact. energy: -0.821 local terms energy: -141.715308 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -35.042 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: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -427.961207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.961207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.518044 (E_RNA) where: Base-Base interactions energy: -320.357 where: short stacking energy: -109.979 Base-Backbone interact. energy: -1.786 local terms energy: -111.375553 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -465.431932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.431932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.089960 (E_RNA) where: Base-Base interactions energy: -339.667 where: short stacking energy: -121.862 Base-Backbone interact. energy: -0.197 local terms energy: -132.226259 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 6.658 (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: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -430.569079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.569079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.484638 (E_RNA) where: Base-Base interactions energy: -316.571 where: short stacking energy: -111.844 Base-Backbone interact. energy: 0.567 local terms energy: -122.480407 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -439.702272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.702272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.371704 (E_RNA) where: Base-Base interactions energy: -337.055 where: short stacking energy: -121.618 Base-Backbone interact. energy: -0.703 local terms energy: -107.614249 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 5.669 (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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -394.987619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.987619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.148622 (E_RNA) where: Base-Base interactions energy: -291.295 where: short stacking energy: -113.759 Base-Backbone interact. energy: 3.089 local terms energy: -115.941807 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 9.161 (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: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -468.720672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.720672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.538027 (E_RNA) where: Base-Base interactions energy: -344.425 where: short stacking energy: -123.215 Base-Backbone interact. energy: -0.873 local terms energy: -130.240161 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -38.162 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: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -406.704937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.704937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.925471 (E_RNA) where: Base-Base interactions energy: -309.112 where: short stacking energy: -106.269 Base-Backbone interact. energy: -1.590 local terms energy: -103.223905 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -361.292980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.292980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.114902 (E_RNA) where: Base-Base interactions energy: -269.057 where: short stacking energy: -91.157 Base-Backbone interact. energy: -0.315 local terms energy: -101.469342 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -510.839100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.839100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.095400 (E_RNA) where: Base-Base interactions energy: -378.833 where: short stacking energy: -133.206 Base-Backbone interact. energy: -0.422 local terms energy: -132.840577 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -34.899 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -451.787234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.787234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.659816 (E_RNA) where: Base-Base interactions energy: -325.030 where: short stacking energy: -114.546 Base-Backbone interact. energy: -0.054 local terms energy: -129.826026 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -465.840760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.840760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.214804 (E_RNA) where: Base-Base interactions energy: -353.452 where: short stacking energy: -122.205 Base-Backbone interact. energy: -0.048 local terms energy: -116.715284 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -417.335058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.335058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.648782 (E_RNA) where: Base-Base interactions energy: -308.260 where: short stacking energy: -114.065 Base-Backbone interact. energy: -0.418 local terms energy: -120.970609 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 12.314 (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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -447.907008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.907008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.674791 (E_RNA) where: Base-Base interactions energy: -326.343 where: short stacking energy: -121.996 Base-Backbone interact. energy: 2.542 local terms energy: -130.873973 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -421.392724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.392724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.981089 (E_RNA) where: Base-Base interactions energy: -306.957 where: short stacking energy: -117.366 Base-Backbone interact. energy: -0.255 local terms energy: -121.769247 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: 7.588 (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: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -488.043446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.043446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.202274 (E_RNA) where: Base-Base interactions energy: -356.028 where: short stacking energy: -121.012 Base-Backbone interact. energy: -2.090 local terms energy: -135.418189 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -424.225840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.225840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.876077 (E_RNA) where: Base-Base interactions energy: -309.913 where: short stacking energy: -115.588 Base-Backbone interact. energy: -0.240 local terms energy: -120.723796 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -410.810993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.810993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.590669 (E_RNA) where: Base-Base interactions energy: -318.528 where: short stacking energy: -122.908 Base-Backbone interact. energy: 2.154 local terms energy: -102.217165 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 7.780 (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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -375.012241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.012241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.028209 (E_RNA) where: Base-Base interactions energy: -281.466 where: short stacking energy: -94.055 Base-Backbone interact. energy: -0.454 local terms energy: -103.692808 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -24.235 Dist. restrs. and SS energy: 10.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -513.296028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.296028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.085572 (E_RNA) where: Base-Base interactions energy: -381.759 where: short stacking energy: -135.516 Base-Backbone interact. energy: -0.577 local terms energy: -131.749450 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -35.377 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: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -488.869729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.869729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.327155 (E_RNA) where: Base-Base interactions energy: -363.141 where: short stacking energy: -133.669 Base-Backbone interact. energy: -0.080 local terms energy: -129.106864 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -466.541109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.541109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.383777 (E_RNA) where: Base-Base interactions energy: -343.906 where: short stacking energy: -117.838 Base-Backbone interact. energy: -0.447 local terms energy: -128.031714 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -461.020999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.020999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.824694 (E_RNA) where: Base-Base interactions energy: -340.295 where: short stacking energy: -117.231 Base-Backbone interact. energy: 0.804 local terms energy: -128.334001 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -416.800910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.800910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.357119 (E_RNA) where: Base-Base interactions energy: -325.333 where: short stacking energy: -109.585 Base-Backbone interact. energy: -0.706 local terms energy: -99.317561 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 8.556 (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: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -511.826839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.826839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.649407 (E_RNA) where: Base-Base interactions energy: -364.280 where: short stacking energy: -131.831 Base-Backbone interact. energy: -0.366 local terms energy: -148.002635 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -470.158499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.158499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.695908 (E_RNA) where: Base-Base interactions energy: -352.879 where: short stacking energy: -116.967 Base-Backbone interact. energy: 0.147 local terms energy: -117.963887 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -417.945124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.945124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.125126 (E_RNA) where: Base-Base interactions energy: -318.946 where: short stacking energy: -103.695 Base-Backbone interact. energy: -0.103 local terms energy: -106.076204 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -428.230655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.230655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.566739 (E_RNA) where: Base-Base interactions energy: -318.894 where: short stacking energy: -115.267 Base-Backbone interact. energy: -0.185 local terms energy: -114.488025 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -350.560659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.560659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.589120 (E_RNA) where: Base-Base interactions energy: -258.755 where: short stacking energy: -91.493 Base-Backbone interact. energy: 1.671 local terms energy: -102.504954 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -510.319374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.319374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.049264 (E_RNA) where: Base-Base interactions energy: -376.825 where: short stacking energy: -126.879 Base-Backbone interact. energy: 0.489 local terms energy: -134.713764 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -492.933152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.933152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.808562 (E_RNA) where: Base-Base interactions energy: -360.703 where: short stacking energy: -119.918 Base-Backbone interact. energy: -0.013 local terms energy: -135.091850 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -453.184856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.184856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.268386 (E_RNA) where: Base-Base interactions energy: -336.752 where: short stacking energy: -117.538 Base-Backbone interact. energy: -0.291 local terms energy: -122.225776 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -450.643894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.643894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.053847 (E_RNA) where: Base-Base interactions energy: -328.117 where: short stacking energy: -119.690 Base-Backbone interact. energy: 4.120 local terms energy: -133.057071 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -523.855854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.855854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.004457 (E_RNA) where: Base-Base interactions energy: -379.268 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.226 local terms energy: -145.510984 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -393.990192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.990192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.472424 (E_RNA) where: Base-Base interactions energy: -279.728 where: short stacking energy: -93.849 Base-Backbone interact. energy: -0.420 local terms energy: -118.324313 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -29.018 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: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -452.857526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.857526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.072651 (E_RNA) where: Base-Base interactions energy: -339.022 where: short stacking energy: -125.096 Base-Backbone interact. energy: -1.295 local terms energy: -116.756020 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -462.673752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.673752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.110611 (E_RNA) where: Base-Base interactions energy: -334.532 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.006 local terms energy: -130.572568 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -358.519443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.519443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.566166 (E_RNA) where: Base-Base interactions energy: -252.486 where: short stacking energy: -85.541 Base-Backbone interact. energy: 0.524 local terms energy: -117.604756 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 11.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -421.617708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.617708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.870597 (E_RNA) where: Base-Base interactions energy: -302.413 where: short stacking energy: -111.252 Base-Backbone interact. energy: -0.218 local terms energy: -126.239841 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 7.253 (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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -514.244463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.244463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.448542 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -141.613 Base-Backbone interact. energy: -0.840 local terms energy: -135.397681 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -33.475 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: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -504.792714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.792714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.676054 (E_RNA) where: Base-Base interactions energy: -366.861 where: short stacking energy: -124.132 Base-Backbone interact. energy: -0.004 local terms energy: -141.810947 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -455.442447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.442447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.151381 (E_RNA) where: Base-Base interactions energy: -340.908 where: short stacking energy: -117.723 Base-Backbone interact. energy: 1.059 local terms energy: -120.302485 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -30.279 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: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -538.661801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.661801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.313056 (E_RNA) where: Base-Base interactions energy: -395.012 where: short stacking energy: -145.323 Base-Backbone interact. energy: -0.349 local terms energy: -143.951623 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -441.056510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.056510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.981834 (E_RNA) where: Base-Base interactions energy: -320.555 where: short stacking energy: -119.748 Base-Backbone interact. energy: 0.915 local terms energy: -127.342021 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -462.782591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.782591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.624355 (E_RNA) where: Base-Base interactions energy: -338.660 where: short stacking energy: -120.971 Base-Backbone interact. energy: 0.115 local terms energy: -128.079490 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 3.842 (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: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -385.545829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.545829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.490451 (E_RNA) where: Base-Base interactions energy: -270.603 where: short stacking energy: -102.076 Base-Backbone interact. energy: -0.998 local terms energy: -124.076785 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -378.881105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.881105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.789123 (E_RNA) where: Base-Base interactions energy: -283.069 where: short stacking energy: -97.392 Base-Backbone interact. energy: -0.276 local terms energy: -109.117973 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 12.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -461.514232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.514232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.980875 (E_RNA) where: Base-Base interactions energy: -346.360 where: short stacking energy: -118.797 Base-Backbone interact. energy: 0.095 local terms energy: -116.714977 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -427.007303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.007303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.911706 (E_RNA) where: Base-Base interactions energy: -317.618 where: short stacking energy: -120.785 Base-Backbone interact. energy: -1.097 local terms energy: -119.196731 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 10.904 (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: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -520.759973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.759973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.322532 (E_RNA) where: Base-Base interactions energy: -385.655 where: short stacking energy: -133.701 Base-Backbone interact. energy: -0.205 local terms energy: -136.462239 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -485.384793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.384793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.215433 (E_RNA) where: Base-Base interactions energy: -350.748 where: short stacking energy: -125.261 Base-Backbone interact. energy: -0.653 local terms energy: -135.815187 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -552.268892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.268892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.326198 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.172 local terms energy: -143.377666 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -443.604138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.604138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.708753 (E_RNA) where: Base-Base interactions energy: -326.570 where: short stacking energy: -113.303 Base-Backbone interact. energy: -1.478 local terms energy: -123.660737 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 8.105 (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: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -482.282937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.282937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.227897 (E_RNA) where: Base-Base interactions energy: -356.748 where: short stacking energy: -128.948 Base-Backbone interact. energy: -0.209 local terms energy: -128.270602 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -36.768 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: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -433.287865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.287865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.814270 (E_RNA) where: Base-Base interactions energy: -310.691 where: short stacking energy: -100.421 Base-Backbone interact. energy: 1.115 local terms energy: -128.238214 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -417.508648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.508648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.997833 (E_RNA) where: Base-Base interactions energy: -296.100 where: short stacking energy: -103.242 Base-Backbone interact. energy: -0.184 local terms energy: -133.713968 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 12.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -407.851393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.851393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.542094 (E_RNA) where: Base-Base interactions energy: -304.000 where: short stacking energy: -112.597 Base-Backbone interact. energy: -0.964 local terms energy: -109.759139 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -464.502027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.502027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.663888 (E_RNA) where: Base-Base interactions energy: -355.543 where: short stacking energy: -130.631 Base-Backbone interact. energy: -0.023 local terms energy: -113.098075 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -405.627599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.627599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.521275 (E_RNA) where: Base-Base interactions energy: -297.690 where: short stacking energy: -123.982 Base-Backbone interact. energy: -0.405 local terms energy: -115.425798 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -515.898800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.898800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.039845 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -132.510 Base-Backbone interact. energy: -0.286 local terms energy: -141.853588 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -567.919576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.256486 (E_RNA) where: Base-Base interactions energy: -410.597 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.105 local terms energy: -157.553883 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -44.448 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: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -490.907318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.907318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.737963 (E_RNA) where: Base-Base interactions energy: -361.808 where: short stacking energy: -136.167 Base-Backbone interact. energy: 1.155 local terms energy: -139.084976 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 8.831 (S_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: 15 Temperature: 1.050000 Total energy: -474.319162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.319162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.678904 (E_RNA) where: Base-Base interactions energy: -348.596 where: short stacking energy: -121.732 Base-Backbone interact. energy: -0.332 local terms energy: -128.751269 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -439.004766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.004766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.482124 (E_RNA) where: Base-Base interactions energy: -329.255 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.303 local terms energy: -115.923883 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -446.538795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.538795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.413854 (E_RNA) where: Base-Base interactions energy: -326.942 where: short stacking energy: -122.183 Base-Backbone interact. energy: 2.380 local terms energy: -127.852108 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -417.703758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.703758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.999815 (E_RNA) where: Base-Base interactions energy: -308.982 where: short stacking energy: -114.411 Base-Backbone interact. energy: 1.172 local terms energy: -118.189763 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 8.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -477.027094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.027094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.361121 (E_RNA) where: Base-Base interactions energy: -360.588 where: short stacking energy: -133.870 Base-Backbone interact. energy: 0.365 local terms energy: -119.137571 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -39.592 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: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -405.535039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.535039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.036148 (E_RNA) where: Base-Base interactions energy: -306.250 where: short stacking energy: -121.956 Base-Backbone interact. energy: -1.033 local terms energy: -105.292052 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 6.501 (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: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -429.505188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.505188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.190582 (E_RNA) where: Base-Base interactions energy: -319.172 where: short stacking energy: -123.393 Base-Backbone interact. energy: -0.115 local terms energy: -116.903321 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -574.617962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.617962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.055475 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.007 local terms energy: -163.771117 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -509.677511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.677511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.265151 (E_RNA) where: Base-Base interactions energy: -381.970 where: short stacking energy: -135.860 Base-Backbone interact. energy: -0.299 local terms energy: -129.995538 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -495.156495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.156495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.461511 (E_RNA) where: Base-Base interactions energy: -367.232 where: short stacking energy: -135.929 Base-Backbone interact. energy: -0.271 local terms energy: -135.957697 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 8.305 (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: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -485.283627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.283627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.656653 (E_RNA) where: Base-Base interactions energy: -357.054 where: short stacking energy: -131.557 Base-Backbone interact. energy: -0.553 local terms energy: -131.049557 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -38.336 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: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -443.641652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.641652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.343179 (E_RNA) where: Base-Base interactions energy: -325.211 where: short stacking energy: -119.840 Base-Backbone interact. energy: 1.753 local terms energy: -126.885223 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 6.702 (S_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: 16 Temperature: 1.150000 Total energy: -460.839680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.839680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.760975 (E_RNA) where: Base-Base interactions energy: -342.320 where: short stacking energy: -129.589 Base-Backbone interact. energy: -0.399 local terms energy: -124.011811 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -485.673740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.673740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.451590 (E_RNA) where: Base-Base interactions energy: -368.371 where: short stacking energy: -125.578 Base-Backbone interact. energy: -0.008 local terms energy: -121.072983 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 3.778 (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: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -404.902425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.902425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.881778 (E_RNA) where: Base-Base interactions energy: -293.018 where: short stacking energy: -91.153 Base-Backbone interact. energy: -0.019 local terms energy: -117.845115 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -479.927385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.927385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.613003 (E_RNA) where: Base-Base interactions energy: -353.264 where: short stacking energy: -141.293 Base-Backbone interact. energy: -0.148 local terms energy: -128.200879 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -361.955993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.955993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.058445 (E_RNA) where: Base-Base interactions energy: -261.913 where: short stacking energy: -99.112 Base-Backbone interact. energy: -0.597 local terms energy: -110.548414 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 11.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -565.488667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.488667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.660046 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.290 local terms energy: -161.473991 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -512.115182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.115182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.651069 (E_RNA) where: Base-Base interactions energy: -369.053 where: short stacking energy: -131.544 Base-Backbone interact. energy: -0.286 local terms energy: -144.311679 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -476.602771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.602771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.301479 (E_RNA) where: Base-Base interactions energy: -354.257 where: short stacking energy: -131.126 Base-Backbone interact. energy: 5.987 local terms energy: -133.031726 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -485.263094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.263094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.752359 (E_RNA) where: Base-Base interactions energy: -348.350 where: short stacking energy: -134.329 Base-Backbone interact. energy: -1.051 local terms energy: -142.351184 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 6.489 (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: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -433.076948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.076948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.523936 (E_RNA) where: Base-Base interactions energy: -332.697 where: short stacking energy: -121.406 Base-Backbone interact. energy: -1.219 local terms energy: -106.608510 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 7.447 (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: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -497.600387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.600387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.294462 (E_RNA) where: Base-Base interactions energy: -360.775 where: short stacking energy: -130.728 Base-Backbone interact. energy: -0.030 local terms energy: -144.489199 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -459.714736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.714736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.868842 (E_RNA) where: Base-Base interactions energy: -337.343 where: short stacking energy: -111.917 Base-Backbone interact. energy: 8.549 local terms energy: -133.074944 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -534.019281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.019281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.499313 (E_RNA) where: Base-Base interactions energy: -395.623 where: short stacking energy: -147.914 Base-Backbone interact. energy: -0.044 local terms energy: -138.832250 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -391.221555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.221555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.665742 (E_RNA) where: Base-Base interactions energy: -287.399 where: short stacking energy: -102.791 Base-Backbone interact. energy: -0.528 local terms energy: -110.738252 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -391.505232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.505232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.067006 (E_RNA) where: Base-Base interactions energy: -305.201 where: short stacking energy: -110.986 Base-Backbone interact. energy: -0.061 local terms energy: -96.137712 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 9.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -567.332064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.332064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.577100 (E_RNA) where: Base-Base interactions energy: -407.583 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.162 local terms energy: -160.000669 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -511.561837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.561837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.638054 (E_RNA) where: Base-Base interactions energy: -368.559 where: short stacking energy: -125.587 Base-Backbone interact. energy: -0.685 local terms energy: -144.017978 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -484.569136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.569136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.863514 (E_RNA) where: Base-Base interactions energy: -353.787 where: short stacking energy: -131.349 Base-Backbone interact. energy: 5.286 local terms energy: -140.362409 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 4.294 (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: 18 Temperature: 1.050000 Total energy: -470.013197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.013197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.793093 (E_RNA) where: Base-Base interactions energy: -350.409 where: short stacking energy: -125.301 Base-Backbone interact. energy: -0.642 local terms energy: -127.742120 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -493.728644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.728644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.976377 (E_RNA) where: Base-Base interactions energy: -361.102 where: short stacking energy: -131.983 Base-Backbone interact. energy: 0.049 local terms energy: -136.923680 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -455.178084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.178084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.868771 (E_RNA) where: Base-Base interactions energy: -341.029 where: short stacking energy: -129.028 Base-Backbone interact. energy: 0.101 local terms energy: -123.941600 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 9.691 (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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -542.976513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.976513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.331961 (E_RNA) where: Base-Base interactions energy: -388.435 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.009 local terms energy: -154.888116 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -441.328693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.328693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.437139 (E_RNA) where: Base-Base interactions energy: -339.830 where: short stacking energy: -116.479 Base-Backbone interact. energy: -1.030 local terms energy: -108.266356 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.690 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -451.074694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.074694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.516937 (E_RNA) where: Base-Base interactions energy: -325.615 where: short stacking energy: -116.019 Base-Backbone interact. energy: -1.196 local terms energy: -131.819872 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -381.870878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.870878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.565259 (E_RNA) where: Base-Base interactions energy: -279.221 where: short stacking energy: -106.567 Base-Backbone interact. energy: 0.400 local terms energy: -117.275765 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 11.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -567.867164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.867164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.265303 (E_RNA) where: Base-Base interactions energy: -405.280 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.168 local terms energy: -162.817302 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -502.429473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.429473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.410314 (E_RNA) where: Base-Base interactions energy: -359.624 where: short stacking energy: -124.627 Base-Backbone interact. energy: -0.394 local terms energy: -147.523482 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -495.153330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.153330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.764348 (E_RNA) where: Base-Base interactions energy: -360.335 where: short stacking energy: -127.346 Base-Backbone interact. energy: -0.597 local terms energy: -137.831989 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 3.611 (S_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: 19 Temperature: 1.050000 Total energy: -511.853308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.853308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.918823 (E_RNA) where: Base-Base interactions energy: -370.911 where: short stacking energy: -137.277 Base-Backbone interact. energy: -0.621 local terms energy: -147.386173 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -472.123697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.123697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.532991 (E_RNA) where: Base-Base interactions energy: -351.949 where: short stacking energy: -128.079 Base-Backbone interact. energy: -0.277 local terms energy: -126.306333 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -554.648525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.648525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.149578 (E_RNA) where: Base-Base interactions energy: -410.498 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.004 local terms energy: -144.647942 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -47.796 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: 19 Temperature: 1.200000 Total energy: -450.055544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.055544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.075497 (E_RNA) where: Base-Base interactions energy: -334.582 where: short stacking energy: -119.591 Base-Backbone interact. energy: -1.083 local terms energy: -122.410843 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -466.920452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.920452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.283979 (E_RNA) where: Base-Base interactions energy: -339.162 where: short stacking energy: -125.633 Base-Backbone interact. energy: -1.962 local terms energy: -133.503441 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 7.364 (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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -435.417084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.417084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.877953 (E_RNA) where: Base-Base interactions energy: -316.902 where: short stacking energy: -108.698 Base-Backbone interact. energy: 0.301 local terms energy: -122.277136 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -395.284907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.284907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.380331 (E_RNA) where: Base-Base interactions energy: -274.188 where: short stacking energy: -101.273 Base-Backbone interact. energy: -0.741 local terms energy: -126.833661 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -569.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.611986 (E_RNA) where: Base-Base interactions energy: -409.224 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.631 local terms energy: -160.526599 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -504.307383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.307383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.404952 (E_RNA) where: Base-Base interactions energy: -377.297 where: short stacking energy: -134.422 Base-Backbone interact. energy: -0.949 local terms energy: -128.158262 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -34.238 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: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -521.066725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.066725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.464418 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.884 local terms energy: -141.934370 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -494.271700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.271700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.369170 (E_RNA) where: Base-Base interactions energy: -363.833 where: short stacking energy: -134.406 Base-Backbone interact. energy: -1.080 local terms energy: -135.456232 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -553.504196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.504196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.086184 (E_RNA) where: Base-Base interactions energy: -405.325 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.008 local terms energy: -148.753378 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -451.234816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.234816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.911939 (E_RNA) where: Base-Base interactions energy: -322.580 where: short stacking energy: -114.488 Base-Backbone interact. energy: 2.306 local terms energy: -133.637427 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -470.354301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.354301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.507682 (E_RNA) where: Base-Base interactions energy: -347.325 where: short stacking energy: -134.145 Base-Backbone interact. energy: 1.367 local terms energy: -132.478339 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -459.362840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.362840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.298642 (E_RNA) where: Base-Base interactions energy: -344.994 where: short stacking energy: -128.296 Base-Backbone interact. energy: -1.170 local terms energy: -122.134741 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 8.936 (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: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -466.060586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.060586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.312550 (E_RNA) where: Base-Base interactions energy: -345.944 where: short stacking energy: -129.016 Base-Backbone interact. energy: -0.500 local terms energy: -129.977818 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -386.019672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.019672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.183985 (E_RNA) where: Base-Base interactions energy: -293.134 where: short stacking energy: -100.737 Base-Backbone interact. energy: -0.657 local terms energy: -103.393183 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 11.164 (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: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -567.401995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.674758 (E_RNA) where: Base-Base interactions energy: -409.924 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.005 local terms energy: -157.746118 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -525.702234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.702234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.746686 (E_RNA) where: Base-Base interactions energy: -388.845 where: short stacking energy: -139.015 Base-Backbone interact. energy: 1.086 local terms energy: -140.988371 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -39.520 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: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -503.097593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.097593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.349153 (E_RNA) where: Base-Base interactions energy: -369.309 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.340 local terms energy: -134.699924 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -559.713058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.713058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.948371 (E_RNA) where: Base-Base interactions energy: -406.869 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.790 local terms energy: -152.289123 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.228 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: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -496.159554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.159554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.704251 (E_RNA) where: Base-Base interactions energy: -371.982 where: short stacking energy: -139.554 Base-Backbone interact. energy: -0.226 local terms energy: -129.496625 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -35.815 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: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -474.307774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.307774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.831114 (E_RNA) where: Base-Base interactions energy: -362.482 where: short stacking energy: -135.874 Base-Backbone interact. energy: 4.491 local terms energy: -122.840215 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -459.994269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.994269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.608022 (E_RNA) where: Base-Base interactions energy: -339.523 where: short stacking energy: -118.815 Base-Backbone interact. energy: -0.102 local terms energy: -123.983396 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -463.117403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.117403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.495422 (E_RNA) where: Base-Base interactions energy: -345.362 where: short stacking energy: -118.637 Base-Backbone interact. energy: -0.306 local terms energy: -128.183031 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 9.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -409.175834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.175834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.835269 (E_RNA) where: Base-Base interactions energy: -292.817 where: short stacking energy: -113.209 Base-Backbone interact. energy: 0.032 local terms energy: -123.049898 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 6.659 (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: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -404.677020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.677020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.821841 (E_RNA) where: Base-Base interactions energy: -287.664 where: short stacking energy: -104.965 Base-Backbone interact. energy: -0.531 local terms energy: -124.627341 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -535.721335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.721335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.703005 (E_RNA) where: Base-Base interactions energy: -390.075 where: short stacking energy: -137.898 Base-Backbone interact. energy: -0.010 local terms energy: -148.617688 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -566.362772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.362772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.637958 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.166 local terms energy: -149.243747 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -43.062 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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -574.696822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.696822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.137186 (E_RNA) where: Base-Base interactions energy: -416.891 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.004 local terms energy: -158.242429 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -489.543340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.543340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.665010 (E_RNA) where: Base-Base interactions energy: -361.197 where: short stacking energy: -123.336 Base-Backbone interact. energy: -0.336 local terms energy: -131.131934 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -476.403665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.403665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.113725 (E_RNA) where: Base-Base interactions energy: -349.027 where: short stacking energy: -139.917 Base-Backbone interact. energy: -1.018 local terms energy: -134.067922 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 7.710 (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: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -456.055295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.055295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.094319 (E_RNA) where: Base-Base interactions energy: -322.252 where: short stacking energy: -119.888 Base-Backbone interact. energy: -0.364 local terms energy: -139.733771 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -455.303789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.303789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.555372 (E_RNA) where: Base-Base interactions energy: -343.348 where: short stacking energy: -116.239 Base-Backbone interact. energy: 5.628 local terms energy: -121.981317 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -436.337785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.337785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.193947 (E_RNA) where: Base-Base interactions energy: -317.323 where: short stacking energy: -111.761 Base-Backbone interact. energy: -0.093 local terms energy: -124.777258 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -396.879096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.879096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.772039 (E_RNA) where: Base-Base interactions energy: -300.063 where: short stacking energy: -109.526 Base-Backbone interact. energy: 0.879 local terms energy: -107.588694 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 9.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -410.075248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.075248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.357598 (E_RNA) where: Base-Base interactions energy: -290.892 where: short stacking energy: -111.711 Base-Backbone interact. energy: -0.097 local terms energy: -126.368290 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -529.788519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.788519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.077165 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.013 local terms energy: -146.370891 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 5.289 (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: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -586.642786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.797297 (E_RNA) where: Base-Base interactions energy: -423.507 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.000 local terms energy: -163.290230 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -52.015 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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -558.812559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.812559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.029174 (E_RNA) where: Base-Base interactions energy: -405.215 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.054 local terms energy: -153.760140 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -45.951 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: 23 Temperature: 1.050000 Total energy: -502.794303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.794303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.841309 (E_RNA) where: Base-Base interactions energy: -365.281 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.211 local terms energy: -139.383612 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -475.296325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.296325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.214574 (E_RNA) where: Base-Base interactions energy: -346.792 where: short stacking energy: -140.719 Base-Backbone interact. energy: -0.318 local terms energy: -135.104389 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -473.505353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.505353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.235367 (E_RNA) where: Base-Base interactions energy: -351.040 where: short stacking energy: -125.602 Base-Backbone interact. energy: 0.599 local terms energy: -126.091543 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -457.784501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.784501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.338983 (E_RNA) where: Base-Base interactions energy: -330.812 where: short stacking energy: -128.493 Base-Backbone interact. energy: -0.500 local terms energy: -134.133183 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -446.130007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.130007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.719680 (E_RNA) where: Base-Base interactions energy: -323.893 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.022 local terms energy: -125.804893 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -29.128 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: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -396.915778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.915778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.282055 (E_RNA) where: Base-Base interactions energy: -289.059 where: short stacking energy: -108.577 Base-Backbone interact. energy: -1.167 local terms energy: -113.056169 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -400.952970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.952970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.309013 (E_RNA) where: Base-Base interactions energy: -298.063 where: short stacking energy: -107.574 Base-Backbone interact. energy: 0.842 local terms energy: -109.087393 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 5.356 (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: 24 Temperature: 0.900000 Total energy: -590.068943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.068943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.227304 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.289 local terms energy: -167.450184 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -51.095 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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -528.693698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.693698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.371976 (E_RNA) where: Base-Base interactions energy: -385.164 where: short stacking energy: -136.562 Base-Backbone interact. energy: -0.079 local terms energy: -144.128325 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -38.178 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: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -562.544201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.580038 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.001 local terms energy: -147.937974 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -45.003 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -498.050846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.050846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.459226 (E_RNA) where: Base-Base interactions energy: -365.845 where: short stacking energy: -128.269 Base-Backbone interact. energy: -0.301 local terms energy: -132.313648 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -479.556840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.556840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.190045 (E_RNA) where: Base-Base interactions energy: -347.937 where: short stacking energy: -132.633 Base-Backbone interact. energy: 7.151 local terms energy: -143.524283 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -449.452702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.452702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.655904 (E_RNA) where: Base-Base interactions energy: -326.912 where: short stacking energy: -119.638 Base-Backbone interact. energy: 0.353 local terms energy: -130.097464 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -463.194647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.194647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.812770 (E_RNA) where: Base-Base interactions energy: -338.967 where: short stacking energy: -124.799 Base-Backbone interact. energy: -1.495 local terms energy: -133.131122 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 9.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -449.341600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.341600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.252632 (E_RNA) where: Base-Base interactions energy: -327.692 where: short stacking energy: -122.351 Base-Backbone interact. energy: 0.054 local terms energy: -128.615095 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -426.314256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.314256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.075712 (E_RNA) where: Base-Base interactions energy: -310.251 where: short stacking energy: -107.033 Base-Backbone interact. energy: 0.352 local terms energy: -120.176223 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -429.148339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.148339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.876207 (E_RNA) where: Base-Base interactions energy: -308.299 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.576 local terms energy: -125.001118 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 4.728 (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: 25 Temperature: 0.900000 Total energy: -586.707113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.707113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.949499 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.001 local terms energy: -154.626855 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -570.597356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.597356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.693741 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.001 local terms energy: -151.071641 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -531.111647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.111647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.212462 (E_RNA) where: Base-Base interactions energy: -382.426 where: short stacking energy: -139.965 Base-Backbone interact. energy: 0.159 local terms energy: -149.944942 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -496.427918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.427918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.624145 (E_RNA) where: Base-Base interactions energy: -364.730 where: short stacking energy: -128.648 Base-Backbone interact. energy: 1.883 local terms energy: -137.055869 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -483.261798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.261798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.911919 (E_RNA) where: Base-Base interactions energy: -357.106 where: short stacking energy: -130.639 Base-Backbone interact. energy: 0.815 local terms energy: -128.621184 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -477.594583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.594583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.263283 (E_RNA) where: Base-Base interactions energy: -351.864 where: short stacking energy: -119.713 Base-Backbone interact. energy: -0.986 local terms energy: -131.414106 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 6.669 (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: 25 Temperature: 1.200000 Total energy: -473.686430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.686430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.815095 (E_RNA) where: Base-Base interactions energy: -346.133 where: short stacking energy: -129.506 Base-Backbone interact. energy: -1.166 local terms energy: -130.516576 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -447.636674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.636674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.336185 (E_RNA) where: Base-Base interactions energy: -334.010 where: short stacking energy: -117.256 Base-Backbone interact. energy: -0.377 local terms energy: -115.949660 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -28.725 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: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -428.850214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.850214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.936051 (E_RNA) where: Base-Base interactions energy: -316.303 where: short stacking energy: -116.557 Base-Backbone interact. energy: -0.262 local terms energy: -118.371734 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -416.178594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.178594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.265746 (E_RNA) where: Base-Base interactions energy: -314.161 where: short stacking energy: -120.726 Base-Backbone interact. energy: 0.215 local terms energy: -109.320129 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -588.350904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.350904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.559476 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.009 local terms energy: -164.888993 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -567.635832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.635832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.286788 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.291 local terms energy: -146.098617 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -506.074957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.074957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.008357 (E_RNA) where: Base-Base interactions energy: -369.061 where: short stacking energy: -136.856 Base-Backbone interact. energy: -0.077 local terms energy: -140.870203 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -508.067650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.067650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.197864 (E_RNA) where: Base-Base interactions energy: -382.234 where: short stacking energy: -140.734 Base-Backbone interact. energy: -0.084 local terms energy: -126.879576 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -484.897056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.897056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.344944 (E_RNA) where: Base-Base interactions energy: -358.052 where: short stacking energy: -138.379 Base-Backbone interact. energy: -0.334 local terms energy: -135.958796 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 9.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -473.730218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.730218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.844852 (E_RNA) where: Base-Base interactions energy: -344.490 where: short stacking energy: -124.990 Base-Backbone interact. energy: -1.077 local terms energy: -133.277846 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -463.415474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.415474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.647080 (E_RNA) where: Base-Base interactions energy: -349.016 where: short stacking energy: -119.078 Base-Backbone interact. energy: 3.186 local terms energy: -123.816389 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -457.187319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.187319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.898905 (E_RNA) where: Base-Base interactions energy: -326.743 where: short stacking energy: -126.202 Base-Backbone interact. energy: -0.258 local terms energy: -138.897837 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 8.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -426.003599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.003599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.959588 (E_RNA) where: Base-Base interactions energy: -319.730 where: short stacking energy: -107.667 Base-Backbone interact. energy: -0.335 local terms energy: -109.894675 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -398.474559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.474559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.458003 (E_RNA) where: Base-Base interactions energy: -302.784 where: short stacking energy: -104.827 Base-Backbone interact. energy: -0.143 local terms energy: -100.530825 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 4.983 (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: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -588.778513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.778513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072872 (E_RNA) where: Base-Base interactions energy: -424.381 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.002 local terms energy: -164.689755 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -50.846 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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -567.757828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.757828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.938942 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.001 local terms energy: -149.506672 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -513.330263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.330263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.222570 (E_RNA) where: Base-Base interactions energy: -371.306 where: short stacking energy: -134.523 Base-Backbone interact. energy: 0.118 local terms energy: -145.609070 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 2.892 (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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -496.879330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.879330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.969653 (E_RNA) where: Base-Base interactions energy: -356.265 where: short stacking energy: -136.498 Base-Backbone interact. energy: -0.516 local terms energy: -144.188310 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -485.870192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.870192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.935168 (E_RNA) where: Base-Base interactions energy: -364.145 where: short stacking energy: -131.923 Base-Backbone interact. energy: -0.257 local terms energy: -124.532371 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -475.735344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.735344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.568807 (E_RNA) where: Base-Base interactions energy: -339.301 where: short stacking energy: -129.516 Base-Backbone interact. energy: 0.481 local terms energy: -141.748362 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -460.453437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.453437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.007389 (E_RNA) where: Base-Base interactions energy: -340.204 where: short stacking energy: -124.664 Base-Backbone interact. energy: 1.284 local terms energy: -123.088093 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -421.813205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.813205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.009986 (E_RNA) where: Base-Base interactions energy: -320.384 where: short stacking energy: -106.253 Base-Backbone interact. energy: -0.476 local terms energy: -106.150260 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -437.928025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.928025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.946133 (E_RNA) where: Base-Base interactions energy: -323.156 where: short stacking energy: -115.688 Base-Backbone interact. energy: -0.276 local terms energy: -121.514571 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 7.018 (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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -409.666812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.666812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.137949 (E_RNA) where: Base-Base interactions energy: -290.799 where: short stacking energy: -100.595 Base-Backbone interact. energy: 0.759 local terms energy: -122.097987 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -585.152493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.152493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237700 (E_RNA) where: Base-Base interactions energy: -431.917 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.000 local terms energy: -153.320179 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -582.919904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.919904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161730 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.006 local terms energy: -168.565284 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.730 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -506.862029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.862029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.426934 (E_RNA) where: Base-Base interactions energy: -376.157 where: short stacking energy: -139.226 Base-Backbone interact. energy: 0.357 local terms energy: -133.626773 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -38.445 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -502.188835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.188835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.466441 (E_RNA) where: Base-Base interactions energy: -371.588 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.729 local terms energy: -135.149550 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -487.394029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.394029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.619823 (E_RNA) where: Base-Base interactions energy: -355.409 where: short stacking energy: -129.704 Base-Backbone interact. energy: 0.473 local terms energy: -135.988257 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 3.226 (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: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -464.320473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.320473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.129841 (E_RNA) where: Base-Base interactions energy: -336.711 where: short stacking energy: -119.804 Base-Backbone interact. energy: -0.245 local terms energy: -132.173536 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -457.736723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.736723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.625112 (E_RNA) where: Base-Base interactions energy: -336.118 where: short stacking energy: -125.719 Base-Backbone interact. energy: 1.203 local terms energy: -129.710246 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -412.531431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.531431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.244866 (E_RNA) where: Base-Base interactions energy: -302.266 where: short stacking energy: -110.050 Base-Backbone interact. energy: 1.542 local terms energy: -116.520699 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -440.139354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.139354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.503603 (E_RNA) where: Base-Base interactions energy: -320.854 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.008 local terms energy: -125.641383 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -412.947880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.947880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.549136 (E_RNA) where: Base-Base interactions energy: -299.903 where: short stacking energy: -119.338 Base-Backbone interact. energy: -0.839 local terms energy: -119.806645 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -579.984852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.984852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.419237 (E_RNA) where: Base-Base interactions energy: -421.294 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.001 local terms energy: -159.124056 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -48.304 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: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -579.789568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139262 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.000 local terms energy: -161.143791 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -48.852 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: 29 Temperature: 1.000000 Total energy: -520.732327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.732327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.554558 (E_RNA) where: Base-Base interactions energy: -374.092 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.072 local terms energy: -149.390893 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -500.047610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.047610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.556497 (E_RNA) where: Base-Base interactions energy: -361.051 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.003 local terms energy: -140.502758 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -483.304479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.304479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.271984 (E_RNA) where: Base-Base interactions energy: -356.686 where: short stacking energy: -126.395 Base-Backbone interact. energy: -0.914 local terms energy: -136.966332 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 10.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -476.334290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.334290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.660762 (E_RNA) where: Base-Base interactions energy: -345.635 where: short stacking energy: -124.485 Base-Backbone interact. energy: 0.513 local terms energy: -132.538402 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -33.533 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: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -454.513899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.513899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.538691 (E_RNA) where: Base-Base interactions energy: -331.578 where: short stacking energy: -123.010 Base-Backbone interact. energy: 1.327 local terms energy: -128.287847 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -460.431048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.431048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.528984 (E_RNA) where: Base-Base interactions energy: -339.325 where: short stacking energy: -128.983 Base-Backbone interact. energy: 1.071 local terms energy: -126.275104 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -415.830489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.830489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.736500 (E_RNA) where: Base-Base interactions energy: -304.830 where: short stacking energy: -110.600 Base-Backbone interact. energy: 5.427 local terms energy: -120.333148 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -413.378222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.378222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.030317 (E_RNA) where: Base-Base interactions energy: -304.917 where: short stacking energy: -110.361 Base-Backbone interact. energy: -0.327 local terms energy: -115.786436 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -578.456813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.456813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.687332 (E_RNA) where: Base-Base interactions energy: -411.433 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.007 local terms energy: -167.247476 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -577.570328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.570328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.963279 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.001 local terms energy: -160.531160 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -49.152 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -515.118958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.118958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.041284 (E_RNA) where: Base-Base interactions energy: -383.613 where: short stacking energy: -127.645 Base-Backbone interact. energy: -0.057 local terms energy: -132.371321 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -516.231235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.231235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.444726 (E_RNA) where: Base-Base interactions energy: -377.812 where: short stacking energy: -140.579 Base-Backbone interact. energy: -0.811 local terms energy: -139.821385 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -493.527847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.527847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.713693 (E_RNA) where: Base-Base interactions energy: -358.320 where: short stacking energy: -134.491 Base-Backbone interact. energy: 0.465 local terms energy: -136.858801 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -476.309984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.309984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.309168 (E_RNA) where: Base-Base interactions energy: -358.513 where: short stacking energy: -130.998 Base-Backbone interact. energy: -1.255 local terms energy: -125.940416 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 8.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -446.939806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.939806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.570059 (E_RNA) where: Base-Base interactions energy: -321.182 where: short stacking energy: -124.521 Base-Backbone interact. energy: -0.767 local terms energy: -128.621322 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -462.894142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.894142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.242236 (E_RNA) where: Base-Base interactions energy: -349.312 where: short stacking energy: -125.841 Base-Backbone interact. energy: 2.173 local terms energy: -119.103180 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -451.781393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.781393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.149320 (E_RNA) where: Base-Base interactions energy: -333.136 where: short stacking energy: -120.528 Base-Backbone interact. energy: -0.377 local terms energy: -122.635824 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -405.653204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.653204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.961444 (E_RNA) where: Base-Base interactions energy: -301.919 where: short stacking energy: -111.330 Base-Backbone interact. energy: 0.478 local terms energy: -110.519945 where: bonds (distance) C4'-P energy: -9.621 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -33.435 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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -590.878860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.878860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.152456 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.002 local terms energy: -164.194237 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -573.647041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.647041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909773 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -157.734 Base-Backbone interact. energy: 1.016 local terms energy: -155.486337 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -48.357 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: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -522.722050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.722050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.952207 (E_RNA) where: Base-Base interactions energy: -377.135 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.233 local terms energy: -147.584589 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -509.072223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.072223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.307872 (E_RNA) where: Base-Base interactions energy: -383.333 where: short stacking energy: -138.544 Base-Backbone interact. energy: -0.393 local terms energy: -127.581899 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -37.437 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: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -509.130708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.130708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.690955 (E_RNA) where: Base-Base interactions energy: -369.065 where: short stacking energy: -137.299 Base-Backbone interact. energy: -0.471 local terms energy: -140.155455 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -36.232 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: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -457.973529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.973529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.527884 (E_RNA) where: Base-Base interactions energy: -320.289 where: short stacking energy: -125.715 Base-Backbone interact. energy: -0.179 local terms energy: -148.333705 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 10.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -456.553764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.553764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.879313 (E_RNA) where: Base-Base interactions energy: -348.816 where: short stacking energy: -126.637 Base-Backbone interact. energy: -0.025 local terms energy: -117.038249 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 9.326 (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: 31 Temperature: 1.250000 Total energy: -446.350992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.350992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.318204 (E_RNA) where: Base-Base interactions energy: -321.733 where: short stacking energy: -118.244 Base-Backbone interact. energy: -0.514 local terms energy: -136.071625 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 11.967 (S_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: 31 Temperature: 1.300000 Total energy: -451.921350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.921350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.701457 (E_RNA) where: Base-Base interactions energy: -334.829 where: short stacking energy: -127.250 Base-Backbone interact. energy: 3.847 local terms energy: -123.720053 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -418.547526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.547526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.237031 (E_RNA) where: Base-Base interactions energy: -324.747 where: short stacking energy: -115.190 Base-Backbone interact. energy: 3.073 local terms energy: -104.563532 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -588.541026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.541026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.750714 (E_RNA) where: Base-Base interactions energy: -421.652 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.011 local terms energy: -167.087825 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -52.038 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: 32 Temperature: 0.950000 Total energy: -581.284082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.284082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.513714 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.002 local terms energy: -166.194906 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -541.923448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.923448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.378727 (E_RNA) where: Base-Base interactions energy: -402.277 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.088 local terms energy: -141.717671 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -505.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.098996 (E_RNA) where: Base-Base interactions energy: -369.076 where: short stacking energy: -130.480 Base-Backbone interact. energy: -0.168 local terms energy: -137.854681 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -481.280740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.280740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.820045 (E_RNA) where: Base-Base interactions energy: -352.049 where: short stacking energy: -132.457 Base-Backbone interact. energy: -1.365 local terms energy: -137.406064 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -488.332037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.332037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.910038 (E_RNA) where: Base-Base interactions energy: -364.253 where: short stacking energy: -137.178 Base-Backbone interact. energy: 0.230 local terms energy: -125.887118 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -449.022930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.022930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.636545 (E_RNA) where: Base-Base interactions energy: -343.173 where: short stacking energy: -118.048 Base-Backbone interact. energy: -0.163 local terms energy: -117.300081 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 11.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -463.774277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.774277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.670209 (E_RNA) where: Base-Base interactions energy: -348.014 where: short stacking energy: -139.415 Base-Backbone interact. energy: 2.248 local terms energy: -123.904127 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 5.896 (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: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -454.467540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.467540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.087017 (E_RNA) where: Base-Base interactions energy: -337.164 where: short stacking energy: -117.956 Base-Backbone interact. energy: -0.130 local terms energy: -121.793475 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -387.407431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.407431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.925115 (E_RNA) where: Base-Base interactions energy: -281.709 where: short stacking energy: -103.548 Base-Backbone interact. energy: 0.885 local terms energy: -113.101400 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -584.353127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.353127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.562213 (E_RNA) where: Base-Base interactions energy: -423.502 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.005 local terms energy: -161.055872 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -583.011380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.011380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.085838 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.001 local terms energy: -162.446103 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -533.734803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.734803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.673321 (E_RNA) where: Base-Base interactions energy: -395.727 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.414 local terms energy: -139.532482 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -484.345978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.345978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.440369 (E_RNA) where: Base-Base interactions energy: -356.086 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.452 local terms energy: -140.019044 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 10.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -492.939883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.939883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.383592 (E_RNA) where: Base-Base interactions energy: -356.804 where: short stacking energy: -134.219 Base-Backbone interact. energy: -0.071 local terms energy: -138.508640 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -490.044790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.044790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.550706 (E_RNA) where: Base-Base interactions energy: -350.089 where: short stacking energy: -130.888 Base-Backbone interact. energy: -0.677 local terms energy: -141.785124 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -35.910 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: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -455.333455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.333455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.771094 (E_RNA) where: Base-Base interactions energy: -329.582 where: short stacking energy: -119.353 Base-Backbone interact. energy: -0.532 local terms energy: -127.656393 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -32.203 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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -460.953588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.953588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.601257 (E_RNA) where: Base-Base interactions energy: -344.478 where: short stacking energy: -124.043 Base-Backbone interact. energy: -0.268 local terms energy: -120.855631 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -455.600974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.600974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.760606 (E_RNA) where: Base-Base interactions energy: -333.480 where: short stacking energy: -120.891 Base-Backbone interact. energy: -0.236 local terms energy: -128.043854 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -395.530332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.530332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.875533 (E_RNA) where: Base-Base interactions energy: -290.138 where: short stacking energy: -105.239 Base-Backbone interact. energy: -0.396 local terms energy: -112.341394 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 7.345 (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: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -581.922665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.922665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090244 (E_RNA) where: Base-Base interactions energy: -414.450 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.000 local terms energy: -167.639879 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -579.985900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320924 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.240 local terms energy: -159.999278 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -51.609 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: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -521.360083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.360083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.891072 (E_RNA) where: Base-Base interactions energy: -380.206 where: short stacking energy: -137.933 Base-Backbone interact. energy: -0.060 local terms energy: -142.624465 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -487.993252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.993252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.675798 (E_RNA) where: Base-Base interactions energy: -353.838 where: short stacking energy: -119.811 Base-Backbone interact. energy: -0.094 local terms energy: -136.744046 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -500.894388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.894388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.968779 (E_RNA) where: Base-Base interactions energy: -373.467 where: short stacking energy: -138.598 Base-Backbone interact. energy: -1.515 local terms energy: -128.986977 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -488.216490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.216490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.973399 (E_RNA) where: Base-Base interactions energy: -345.303 where: short stacking energy: -128.563 Base-Backbone interact. energy: -0.887 local terms energy: -145.783311 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -470.349434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.349434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.697415 (E_RNA) where: Base-Base interactions energy: -347.199 where: short stacking energy: -138.415 Base-Backbone interact. energy: -0.647 local terms energy: -131.852004 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -421.413195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.413195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.479810 (E_RNA) where: Base-Base interactions energy: -301.553 where: short stacking energy: -108.831 Base-Backbone interact. energy: -1.230 local terms energy: -123.696657 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -33.452 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: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -473.127156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.127156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.852920 (E_RNA) where: Base-Base interactions energy: -345.887 where: short stacking energy: -131.858 Base-Backbone interact. energy: 1.026 local terms energy: -133.991233 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -385.169830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.169830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.744889 (E_RNA) where: Base-Base interactions energy: -276.723 where: short stacking energy: -90.453 Base-Backbone interact. energy: -0.979 local terms energy: -114.042199 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.671 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: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -580.364427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.515099 (E_RNA) where: Base-Base interactions energy: -421.374 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.001 local terms energy: -159.139656 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -577.472533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.472533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.815438 (E_RNA) where: Base-Base interactions energy: -422.872 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.008 local terms energy: -154.935376 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -524.811246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.811246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.632436 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -144.812 Base-Backbone interact. energy: -0.872 local terms energy: -141.763694 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -40.619 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: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -522.779214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.779214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.685822 (E_RNA) where: Base-Base interactions energy: -388.194 where: short stacking energy: -140.227 Base-Backbone interact. energy: 0.387 local terms energy: -136.879275 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -488.520405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.520405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.898487 (E_RNA) where: Base-Base interactions energy: -372.305 where: short stacking energy: -125.262 Base-Backbone interact. energy: -0.093 local terms energy: -121.087324 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -473.512289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.512289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.358382 (E_RNA) where: Base-Base interactions energy: -348.303 where: short stacking energy: -124.832 Base-Backbone interact. energy: -0.617 local terms energy: -131.437627 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -465.469839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.469839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.985140 (E_RNA) where: Base-Base interactions energy: -349.991 where: short stacking energy: -121.271 Base-Backbone interact. energy: 2.634 local terms energy: -118.627595 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -31.963 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: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -482.471951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.471951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.300838 (E_RNA) where: Base-Base interactions energy: -337.184 where: short stacking energy: -131.016 Base-Backbone interact. energy: 0.484 local terms energy: -148.601229 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -420.005150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.005150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.008068 (E_RNA) where: Base-Base interactions energy: -317.264 where: short stacking energy: -102.192 Base-Backbone interact. energy: -1.149 local terms energy: -107.594798 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 6.003 (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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -384.300892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.300892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.579009 (E_RNA) where: Base-Base interactions energy: -287.458 where: short stacking energy: -109.190 Base-Backbone interact. energy: 1.799 local terms energy: -105.920169 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 7.278 (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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -583.643457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.643457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068904 (E_RNA) where: Base-Base interactions energy: -422.090 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.000 local terms energy: -161.978095 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -572.426657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.426657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116260 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.003 local terms energy: -157.388166 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -48.578 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -524.600134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.600134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.839647 (E_RNA) where: Base-Base interactions energy: -383.407 where: short stacking energy: -139.889 Base-Backbone interact. energy: 1.592 local terms energy: -143.024917 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -38.012 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: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -520.771113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.771113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.017032 (E_RNA) where: Base-Base interactions energy: -377.360 where: short stacking energy: -137.880 Base-Backbone interact. energy: 0.181 local terms energy: -145.837882 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -471.658549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.658549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.190004 (E_RNA) where: Base-Base interactions energy: -338.839 where: short stacking energy: -131.560 Base-Backbone interact. energy: 1.477 local terms energy: -143.828716 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 9.531 (S_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: 36 Temperature: 1.150000 Total energy: -487.772137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.772137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.732698 (E_RNA) where: Base-Base interactions energy: -375.152 where: short stacking energy: -137.382 Base-Backbone interact. energy: 0.118 local terms energy: -117.022810 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -502.301921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.301921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.925393 (E_RNA) where: Base-Base interactions energy: -385.703 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.360 local terms energy: -116.862438 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -37.232 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: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -471.710726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.710726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.156090 (E_RNA) where: Base-Base interactions energy: -349.731 where: short stacking energy: -131.237 Base-Backbone interact. energy: -0.150 local terms energy: -124.275516 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -443.876564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.876564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.665132 (E_RNA) where: Base-Base interactions energy: -338.060 where: short stacking energy: -106.927 Base-Backbone interact. energy: -0.759 local terms energy: -109.846460 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -393.717045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.717045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.537139 (E_RNA) where: Base-Base interactions energy: -294.963 where: short stacking energy: -105.481 Base-Backbone interact. energy: 2.238 local terms energy: -112.812209 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 11.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -591.051754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.051754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.554777 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.213 local terms energy: -167.896199 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -575.347133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.347133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.037846 (E_RNA) where: Base-Base interactions energy: -409.614 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.280 local terms energy: -166.143795 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -48.504 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: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -523.364347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.364347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.760675 (E_RNA) where: Base-Base interactions energy: -384.975 where: short stacking energy: -140.183 Base-Backbone interact. energy: -0.212 local terms energy: -139.574290 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -509.277328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.277328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.915697 (E_RNA) where: Base-Base interactions energy: -376.182 where: short stacking energy: -134.396 Base-Backbone interact. energy: -1.089 local terms energy: -132.644940 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -35.577 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: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -484.660185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.660185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.961295 (E_RNA) where: Base-Base interactions energy: -355.904 where: short stacking energy: -133.669 Base-Backbone interact. energy: 0.191 local terms energy: -133.247888 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -506.957073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.957073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.917080 (E_RNA) where: Base-Base interactions energy: -377.025 where: short stacking energy: -140.234 Base-Backbone interact. energy: -0.172 local terms energy: -130.719597 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -480.464063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.464063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.314805 (E_RNA) where: Base-Base interactions energy: -345.308 where: short stacking energy: -124.180 Base-Backbone interact. energy: -0.193 local terms energy: -137.813417 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -493.878755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.878755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.418005 (E_RNA) where: Base-Base interactions energy: -356.266 where: short stacking energy: -133.852 Base-Backbone interact. energy: -0.015 local terms energy: -139.136570 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -36.970 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: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -423.451306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.451306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.976270 (E_RNA) where: Base-Base interactions energy: -331.162 where: short stacking energy: -112.625 Base-Backbone interact. energy: -0.240 local terms energy: -97.574858 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 5.525 (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: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -405.695617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.695617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.445001 (E_RNA) where: Base-Base interactions energy: -304.448 where: short stacking energy: -107.554 Base-Backbone interact. energy: -0.579 local terms energy: -106.417778 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -587.549775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.549775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.602282 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.000 local terms energy: -164.318742 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -573.842691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.842691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.105836 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.001 local terms energy: -154.008850 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -49.128 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: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -517.078004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.078004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.713147 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -138.484 Base-Backbone interact. energy: -0.557 local terms energy: -143.989211 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -38.357 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: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -523.125474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.125474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.987674 (E_RNA) where: Base-Base interactions energy: -379.214 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.466 local terms energy: -144.307844 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -36.215 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: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -512.691783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.691783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.349497 (E_RNA) where: Base-Base interactions energy: -377.259 where: short stacking energy: -137.911 Base-Backbone interact. energy: -0.034 local terms energy: -136.056673 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -37.601 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: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -467.581599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.581599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.792790 (E_RNA) where: Base-Base interactions energy: -351.737 where: short stacking energy: -129.232 Base-Backbone interact. energy: 0.582 local terms energy: -125.637806 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 9.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -488.044592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.044592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.971510 (E_RNA) where: Base-Base interactions energy: -360.591 where: short stacking energy: -132.154 Base-Backbone interact. energy: 0.925 local terms energy: -130.304920 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -480.907882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.907882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.198213 (E_RNA) where: Base-Base interactions energy: -351.821 where: short stacking energy: -126.850 Base-Backbone interact. energy: -0.200 local terms energy: -134.918418 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -431.904893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.904893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.609749 (E_RNA) where: Base-Base interactions energy: -318.457 where: short stacking energy: -107.630 Base-Backbone interact. energy: 2.036 local terms energy: -118.188787 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -27.499 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: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -393.923784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.923784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.602523 (E_RNA) where: Base-Base interactions energy: -293.738 where: short stacking energy: -106.666 Base-Backbone interact. energy: -1.034 local terms energy: -106.831086 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -584.690221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.875297 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.005 local terms energy: -159.126839 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -565.211652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.211652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.833909 (E_RNA) where: Base-Base interactions energy: -415.649 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.002 local terms energy: -150.183046 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -524.024546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.024546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.539968 (E_RNA) where: Base-Base interactions energy: -384.630 where: short stacking energy: -137.637 Base-Backbone interact. energy: 2.086 local terms energy: -141.995998 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -509.308347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.308347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.119710 (E_RNA) where: Base-Base interactions energy: -370.658 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.187 local terms energy: -141.275513 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -37.561 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -510.473661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.473661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.672307 (E_RNA) where: Base-Base interactions energy: -369.007 where: short stacking energy: -141.020 Base-Backbone interact. energy: -0.107 local terms energy: -143.558251 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -496.668172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.668172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.642624 (E_RNA) where: Base-Base interactions energy: -362.261 where: short stacking energy: -134.244 Base-Backbone interact. energy: -0.058 local terms energy: -137.323962 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -460.740934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.740934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.253631 (E_RNA) where: Base-Base interactions energy: -345.659 where: short stacking energy: -136.029 Base-Backbone interact. energy: -0.742 local terms energy: -126.852063 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 12.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -467.194774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.194774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.211065 (E_RNA) where: Base-Base interactions energy: -350.608 where: short stacking energy: -121.857 Base-Backbone interact. energy: 0.114 local terms energy: -118.717598 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -35.247 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: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -422.512638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.512638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.523757 (E_RNA) where: Base-Base interactions energy: -304.151 where: short stacking energy: -111.483 Base-Backbone interact. energy: -0.502 local terms energy: -123.870568 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -409.842102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.842102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.896759 (E_RNA) where: Base-Base interactions energy: -289.778 where: short stacking energy: -108.415 Base-Backbone interact. energy: 0.160 local terms energy: -126.278643 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -580.209080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.209080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.311787 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -153.047 Base-Backbone interact. energy: -0.002 local terms energy: -159.711590 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.620 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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -581.744796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.744796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.460112 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.575 local terms energy: -166.549241 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -520.284355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.284355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.544710 (E_RNA) where: Base-Base interactions energy: -377.058 where: short stacking energy: -140.509 Base-Backbone interact. energy: 1.477 local terms energy: -144.963483 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -41.303 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: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -516.089309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.089309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.856637 (E_RNA) where: Base-Base interactions energy: -369.833 where: short stacking energy: -134.818 Base-Backbone interact. energy: 0.622 local terms energy: -148.645545 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -506.269530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.269530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.829023 (E_RNA) where: Base-Base interactions energy: -376.935 where: short stacking energy: -134.346 Base-Backbone interact. energy: 1.218 local terms energy: -135.112245 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -488.121988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.121988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.286975 (E_RNA) where: Base-Base interactions energy: -365.209 where: short stacking energy: -126.767 Base-Backbone interact. energy: -0.443 local terms energy: -123.980620 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -459.613157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.613157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.832499 (E_RNA) where: Base-Base interactions energy: -334.577 where: short stacking energy: -121.568 Base-Backbone interact. energy: -0.144 local terms energy: -132.793843 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -443.147802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.147802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.835186 (E_RNA) where: Base-Base interactions energy: -323.272 where: short stacking energy: -126.709 Base-Backbone interact. energy: -0.957 local terms energy: -125.606125 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -413.863209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.863209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.252902 (E_RNA) where: Base-Base interactions energy: -312.606 where: short stacking energy: -102.886 Base-Backbone interact. energy: 3.577 local terms energy: -116.224115 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 11.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -396.738553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.738553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.194929 (E_RNA) where: Base-Base interactions energy: -297.543 where: short stacking energy: -101.363 Base-Backbone interact. energy: 0.854 local terms energy: -105.506723 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -579.896925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.896925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404237 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.165 local terms energy: -164.166714 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.053 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: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -533.417262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.417262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.380374 (E_RNA) where: Base-Base interactions energy: -386.577 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.047 local terms energy: -147.756641 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -577.247356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.247356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.464000 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -162.829 Base-Backbone interact. energy: 0.106 local terms energy: -155.629061 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.462 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: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -509.471821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.471821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.472145 (E_RNA) where: Base-Base interactions energy: -369.754 where: short stacking energy: -139.677 Base-Backbone interact. energy: -0.230 local terms energy: -141.488444 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -507.890193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.890193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.265433 (E_RNA) where: Base-Base interactions energy: -375.594 where: short stacking energy: -139.536 Base-Backbone interact. energy: 2.313 local terms energy: -134.984129 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -38.735 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: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -506.418919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.418919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.156697 (E_RNA) where: Base-Base interactions energy: -377.889 where: short stacking energy: -133.557 Base-Backbone interact. energy: 1.069 local terms energy: -131.336937 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -467.064470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.064470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.042720 (E_RNA) where: Base-Base interactions energy: -347.240 where: short stacking energy: -129.755 Base-Backbone interact. energy: 1.015 local terms energy: -128.042962 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 6.978 (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: 41 Temperature: 1.250000 Total energy: -443.052316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.052316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.521165 (E_RNA) where: Base-Base interactions energy: -322.048 where: short stacking energy: -120.205 Base-Backbone interact. energy: -2.158 local terms energy: -124.314652 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -387.007688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.007688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.455148 (E_RNA) where: Base-Base interactions energy: -278.778 where: short stacking energy: -94.602 Base-Backbone interact. energy: -1.144 local terms energy: -114.533228 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -388.534697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.534697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.306481 (E_RNA) where: Base-Base interactions energy: -280.158 where: short stacking energy: -102.981 Base-Backbone interact. energy: -0.479 local terms energy: -114.668742 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -588.908507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.908507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.238347 (E_RNA) where: Base-Base interactions energy: -421.856 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.000 local terms energy: -167.381490 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.595 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: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -527.098380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.098380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.784162 (E_RNA) where: Base-Base interactions energy: -382.713 where: short stacking energy: -142.656 Base-Backbone interact. energy: 3.827 local terms energy: -148.898840 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -574.795484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.795484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.004973 (E_RNA) where: Base-Base interactions energy: -415.014 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.001 local terms energy: -159.989610 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.538 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: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -515.463955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.463955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.134476 (E_RNA) where: Base-Base interactions energy: -367.083 where: short stacking energy: -132.981 Base-Backbone interact. energy: -0.056 local terms energy: -149.995482 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -36.739 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: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -510.456709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.456709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.950566 (E_RNA) where: Base-Base interactions energy: -373.534 where: short stacking energy: -136.517 Base-Backbone interact. energy: -0.015 local terms energy: -139.401814 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 2.494 (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: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -506.105973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.105973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.190526 (E_RNA) where: Base-Base interactions energy: -366.081 where: short stacking energy: -132.038 Base-Backbone interact. energy: 0.292 local terms energy: -145.401212 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 5.085 (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: 42 Temperature: 1.200000 Total energy: -433.267474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.267474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.564850 (E_RNA) where: Base-Base interactions energy: -310.069 where: short stacking energy: -117.158 Base-Backbone interact. energy: -1.218 local terms energy: -126.278452 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -470.499017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.499017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.486177 (E_RNA) where: Base-Base interactions energy: -345.067 where: short stacking energy: -130.060 Base-Backbone interact. energy: -0.299 local terms energy: -133.823235 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.703 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -409.489997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.489997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.881756 (E_RNA) where: Base-Base interactions energy: -308.858 where: short stacking energy: -116.130 Base-Backbone interact. energy: 0.286 local terms energy: -108.309927 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -389.930830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.930830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.415330 (E_RNA) where: Base-Base interactions energy: -289.665 where: short stacking energy: -106.935 Base-Backbone interact. energy: -0.788 local terms energy: -107.962366 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -582.346190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.346190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.840673 (E_RNA) where: Base-Base interactions energy: -426.346 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.216 local terms energy: -156.278940 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -49.633 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: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -579.391556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.391556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.808101 (E_RNA) where: Base-Base interactions energy: -424.114 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.168 local terms energy: -155.526618 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -49.286 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -526.038481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.038481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.636009 (E_RNA) where: Base-Base interactions energy: -384.098 where: short stacking energy: -142.665 Base-Backbone interact. energy: 1.001 local terms energy: -143.538466 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -39.416 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: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -514.697559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.697559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.314237 (E_RNA) where: Base-Base interactions energy: -382.891 where: short stacking energy: -136.859 Base-Backbone interact. energy: 2.879 local terms energy: -135.302798 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -37.063 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: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -509.918061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.918061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.925554 (E_RNA) where: Base-Base interactions energy: -374.771 where: short stacking energy: -141.225 Base-Backbone interact. energy: 3.007 local terms energy: -140.161555 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -500.068045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.068045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.869768 (E_RNA) where: Base-Base interactions energy: -372.572 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.105 local terms energy: -129.192868 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -437.003834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.003834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.700647 (E_RNA) where: Base-Base interactions energy: -338.615 where: short stacking energy: -125.882 Base-Backbone interact. energy: -1.820 local terms energy: -111.265542 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 14.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -450.362460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.362460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.813409 (E_RNA) where: Base-Base interactions energy: -344.001 where: short stacking energy: -125.568 Base-Backbone interact. energy: -0.063 local terms energy: -110.749370 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -397.787594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.787594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.192847 (E_RNA) where: Base-Base interactions energy: -293.883 where: short stacking energy: -100.892 Base-Backbone interact. energy: -1.158 local terms energy: -113.152166 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -10.164 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 10.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -424.636785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.636785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.183756 (E_RNA) where: Base-Base interactions energy: -316.600 where: short stacking energy: -119.680 Base-Backbone interact. energy: 0.829 local terms energy: -112.413197 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -584.113158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.113158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.265996 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.003 local terms energy: -165.738599 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -51.987 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: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -586.061780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.061780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.256689 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.490 local terms energy: -159.244765 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -522.008801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.008801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.699471 (E_RNA) where: Base-Base interactions energy: -376.925 where: short stacking energy: -141.482 Base-Backbone interact. energy: -0.167 local terms energy: -146.607351 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -522.008822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.008822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.000118 (E_RNA) where: Base-Base interactions energy: -376.429 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.093 local terms energy: -146.478664 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -512.903892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.903892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.742781 (E_RNA) where: Base-Base interactions energy: -387.899 where: short stacking energy: -141.575 Base-Backbone interact. energy: 0.662 local terms energy: -128.506646 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -510.364767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.364767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.131996 (E_RNA) where: Base-Base interactions energy: -373.376 where: short stacking energy: -146.649 Base-Backbone interact. energy: -0.406 local terms energy: -138.349979 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -438.132761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.132761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.172806 (E_RNA) where: Base-Base interactions energy: -326.334 where: short stacking energy: -124.904 Base-Backbone interact. energy: 2.120 local terms energy: -121.958617 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -452.340941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.340941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.392414 (E_RNA) where: Base-Base interactions energy: -331.969 where: short stacking energy: -125.286 Base-Backbone interact. energy: -0.941 local terms energy: -130.177692 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 7.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.695 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -413.708007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.708007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.055049 (E_RNA) where: Base-Base interactions energy: -311.562 where: short stacking energy: -111.884 Base-Backbone interact. energy: -0.496 local terms energy: -104.996763 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -381.015336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.015336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.653011 (E_RNA) where: Base-Base interactions energy: -287.894 where: short stacking energy: -100.446 Base-Backbone interact. energy: 0.014 local terms energy: -109.773192 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 16.638 (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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -591.408309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.408309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.684920 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.001 local terms energy: -164.507804 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -49.224 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: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -569.805689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.805689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.035066 (E_RNA) where: Base-Base interactions energy: -418.526 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.003 local terms energy: -151.505583 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -524.851333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.851333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.440460 (E_RNA) where: Base-Base interactions energy: -383.563 where: short stacking energy: -139.193 Base-Backbone interact. energy: 2.270 local terms energy: -144.147302 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -527.905694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.905694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.793091 (E_RNA) where: Base-Base interactions energy: -391.358 where: short stacking energy: -145.900 Base-Backbone interact. energy: 0.710 local terms energy: -138.144989 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -40.670 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: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -531.816103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.816103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.637331 (E_RNA) where: Base-Base interactions energy: -388.150 where: short stacking energy: -149.592 Base-Backbone interact. energy: 0.538 local terms energy: -145.025618 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -490.190371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.190371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.370884 (E_RNA) where: Base-Base interactions energy: -361.986 where: short stacking energy: -138.150 Base-Backbone interact. energy: 3.178 local terms energy: -132.562710 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -39.655 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: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -413.527766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.527766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.228590 (E_RNA) where: Base-Base interactions energy: -313.030 where: short stacking energy: -111.393 Base-Backbone interact. energy: -0.902 local terms energy: -108.296245 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 8.701 (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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -429.211105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.211105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.949916 (E_RNA) where: Base-Base interactions energy: -310.667 where: short stacking energy: -111.243 Base-Backbone interact. energy: 2.934 local terms energy: -124.217037 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -31.605 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: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -447.715666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.715666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.191318 (E_RNA) where: Base-Base interactions energy: -336.105 where: short stacking energy: -121.807 Base-Backbone interact. energy: -0.450 local terms energy: -119.878894 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -395.180232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.180232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.096652 (E_RNA) where: Base-Base interactions energy: -281.892 where: short stacking energy: -100.477 Base-Backbone interact. energy: 0.423 local terms energy: -119.627295 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -28.908 Dist. restrs. and SS energy: 5.916 (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: 46 Temperature: 0.900000 Total energy: -589.349924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.349924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.761017 (E_RNA) where: Base-Base interactions energy: -428.343 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.001 local terms energy: -161.417074 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -578.780733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.780733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.257643 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.005 local terms energy: -161.190088 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -50.869 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: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -531.774403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.774403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.100286 (E_RNA) where: Base-Base interactions energy: -392.662 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.604 local terms energy: -138.833748 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -39.754 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: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -515.854894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.854894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.843066 (E_RNA) where: Base-Base interactions energy: -375.616 where: short stacking energy: -134.442 Base-Backbone interact. energy: 2.184 local terms energy: -143.410845 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -511.164719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.164719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.167196 (E_RNA) where: Base-Base interactions energy: -371.823 where: short stacking energy: -140.116 Base-Backbone interact. energy: -1.014 local terms energy: -140.330233 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -512.893021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.893021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.184095 (E_RNA) where: Base-Base interactions energy: -372.656 where: short stacking energy: -142.053 Base-Backbone interact. energy: 0.130 local terms energy: -141.657691 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -441.284629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.284629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.936896 (E_RNA) where: Base-Base interactions energy: -324.323 where: short stacking energy: -121.968 Base-Backbone interact. energy: -1.228 local terms energy: -122.385626 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -400.252508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.252508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.025054 (E_RNA) where: Base-Base interactions energy: -291.442 where: short stacking energy: -103.284 Base-Backbone interact. energy: -0.931 local terms energy: -115.651617 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -443.724400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.724400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.399787 (E_RNA) where: Base-Base interactions energy: -326.537 where: short stacking energy: -120.998 Base-Backbone interact. energy: -0.311 local terms energy: -128.994410 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 11.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -417.525615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.525615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.398872 (E_RNA) where: Base-Base interactions energy: -305.796 where: short stacking energy: -110.512 Base-Backbone interact. energy: 1.652 local terms energy: -117.254733 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -585.044017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.044017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.256806 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.123 local terms energy: -163.989564 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -583.606398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.606398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.959897 (E_RNA) where: Base-Base interactions energy: -410.821 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.001 local terms energy: -173.138133 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -529.344149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.344149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.674048 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -138.939 Base-Backbone interact. energy: -0.542 local terms energy: -150.873915 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -522.196844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.196844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.552308 (E_RNA) where: Base-Base interactions energy: -377.122 where: short stacking energy: -140.142 Base-Backbone interact. energy: -0.991 local terms energy: -146.438867 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -508.132785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.132785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.213439 (E_RNA) where: Base-Base interactions energy: -371.719 where: short stacking energy: -141.790 Base-Backbone interact. energy: -0.187 local terms energy: -138.307729 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -40.461 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: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -514.409730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.409730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.742149 (E_RNA) where: Base-Base interactions energy: -389.647 where: short stacking energy: -142.423 Base-Backbone interact. energy: 3.495 local terms energy: -128.590489 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -39.638 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: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -433.897517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.897517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.188034 (E_RNA) where: Base-Base interactions energy: -323.476 where: short stacking energy: -107.345 Base-Backbone interact. energy: 4.185 local terms energy: -117.896695 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -467.589107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.589107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.583534 (E_RNA) where: Base-Base interactions energy: -344.820 where: short stacking energy: -121.751 Base-Backbone interact. energy: -1.359 local terms energy: -125.403962 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 3.994 (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: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -400.155542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.155542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.844508 (E_RNA) where: Base-Base interactions energy: -302.340 where: short stacking energy: -110.792 Base-Backbone interact. energy: -1.446 local terms energy: -108.058714 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 11.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -403.028085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.028085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.102116 (E_RNA) where: Base-Base interactions energy: -292.951 where: short stacking energy: -102.545 Base-Backbone interact. energy: 1.993 local terms energy: -119.144808 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 7.074 (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: 48 Temperature: 0.900000 Total energy: -585.328214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.328214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.656667 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.001 local terms energy: -161.122708 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -49.912 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -580.173494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.173494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.378492 (E_RNA) where: Base-Base interactions energy: -414.650 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.212 local terms energy: -165.516866 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -49.877 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -523.498346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.498346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.124892 (E_RNA) where: Base-Base interactions energy: -380.778 where: short stacking energy: -141.961 Base-Backbone interact. energy: 0.912 local terms energy: -145.258966 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -517.377577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.377577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.208983 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -140.074 Base-Backbone interact. energy: 0.238 local terms energy: -148.408028 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -522.516791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.516791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.512086 (E_RNA) where: Base-Base interactions energy: -375.429 where: short stacking energy: -138.192 Base-Backbone interact. energy: -0.758 local terms energy: -147.325254 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -503.095426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.095426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.160181 (E_RNA) where: Base-Base interactions energy: -368.429 where: short stacking energy: -141.960 Base-Backbone interact. energy: -0.127 local terms energy: -136.603927 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -477.364112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.364112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.181989 (E_RNA) where: Base-Base interactions energy: -360.332 where: short stacking energy: -121.613 Base-Backbone interact. energy: -0.555 local terms energy: -125.295622 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 8.818 (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: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -443.521068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.521068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.333921 (E_RNA) where: Base-Base interactions energy: -335.433 where: short stacking energy: -117.088 Base-Backbone interact. energy: -0.047 local terms energy: -110.853178 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -416.128774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.128774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.163157 (E_RNA) where: Base-Base interactions energy: -307.061 where: short stacking energy: -107.738 Base-Backbone interact. energy: -0.376 local terms energy: -110.726364 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -27.354 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: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -379.337579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.337579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.206627 (E_RNA) where: Base-Base interactions energy: -284.214 where: short stacking energy: -100.750 Base-Backbone interact. energy: -0.596 local terms energy: -105.396212 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 10.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -587.097494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609624 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.001 local terms energy: -167.657828 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -580.277808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.451576 (E_RNA) where: Base-Base interactions energy: -423.326 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.240 local terms energy: -156.885808 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -537.631171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.631171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.890153 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -147.488 Base-Backbone interact. energy: 1.215 local terms energy: -147.403484 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -517.633492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.633492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.441307 (E_RNA) where: Base-Base interactions energy: -370.313 where: short stacking energy: -134.800 Base-Backbone interact. energy: 0.105 local terms energy: -149.234110 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -521.533760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.533760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.568344 (E_RNA) where: Base-Base interactions energy: -372.904 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.325 local terms energy: -149.339022 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -491.561614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.561614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.833766 (E_RNA) where: Base-Base interactions energy: -353.701 where: short stacking energy: -136.263 Base-Backbone interact. energy: 4.652 local terms energy: -144.784131 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -469.347279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.347279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.887053 (E_RNA) where: Base-Base interactions energy: -347.776 where: short stacking energy: -129.746 Base-Backbone interact. energy: 0.012 local terms energy: -131.233948 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -403.745356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.745356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.935999 (E_RNA) where: Base-Base interactions energy: -290.170 where: short stacking energy: -103.446 Base-Backbone interact. energy: 1.508 local terms energy: -124.273997 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 9.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -412.843097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.843097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.529002 (E_RNA) where: Base-Base interactions energy: -309.622 where: short stacking energy: -105.205 Base-Backbone interact. energy: 1.564 local terms energy: -112.471032 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -418.057794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.057794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.970407 (E_RNA) where: Base-Base interactions energy: -316.776 where: short stacking energy: -119.335 Base-Backbone interact. energy: 0.257 local terms energy: -108.451494 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 6.913 (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: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -584.978146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.978146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.478114 (E_RNA) where: Base-Base interactions energy: -416.263 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.057 local terms energy: -169.406286 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -582.700792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.700792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.058870 (E_RNA) where: Base-Base interactions energy: -428.122 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.002 local terms energy: -154.934698 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -534.224606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.224606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.147086 (E_RNA) where: Base-Base interactions energy: -384.344 where: short stacking energy: -142.843 Base-Backbone interact. energy: -1.828 local terms energy: -148.975962 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -512.734575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.734575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.163294 (E_RNA) where: Base-Base interactions energy: -367.515 where: short stacking energy: -144.212 Base-Backbone interact. energy: 0.701 local terms energy: -147.349277 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -521.685929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.685929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.495100 (E_RNA) where: Base-Base interactions energy: -389.969 where: short stacking energy: -146.639 Base-Backbone interact. energy: 1.151 local terms energy: -133.677271 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -498.035449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.035449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.292812 (E_RNA) where: Base-Base interactions energy: -353.735 where: short stacking energy: -129.667 Base-Backbone interact. energy: 2.358 local terms energy: -148.915425 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -456.309155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.309155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.093807 (E_RNA) where: Base-Base interactions energy: -330.813 where: short stacking energy: -127.202 Base-Backbone interact. energy: 0.483 local terms energy: -131.763292 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -38.281 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: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -409.066509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.066509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.398271 (E_RNA) where: Base-Base interactions energy: -296.010 where: short stacking energy: -112.130 Base-Backbone interact. energy: -0.262 local terms energy: -117.126341 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -410.935161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.935161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.573107 (E_RNA) where: Base-Base interactions energy: -301.429 where: short stacking energy: -105.250 Base-Backbone interact. energy: 1.697 local terms energy: -120.840748 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 9.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -415.321911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.321911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.828256 (E_RNA) where: Base-Base interactions energy: -317.742 where: short stacking energy: -125.203 Base-Backbone interact. energy: -0.331 local terms energy: -105.754991 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -584.566094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.566094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.781458 (E_RNA) where: Base-Base interactions energy: -427.306 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.000 local terms energy: -157.475573 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -584.497346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.497346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818709 (E_RNA) where: Base-Base interactions energy: -425.711 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.001 local terms energy: -159.926037 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -529.657109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.657109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.629854 (E_RNA) where: Base-Base interactions energy: -396.853 where: short stacking energy: -145.480 Base-Backbone interact. energy: -0.053 local terms energy: -133.724242 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -514.419478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.419478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.078657 (E_RNA) where: Base-Base interactions energy: -371.254 where: short stacking energy: -136.823 Base-Backbone interact. energy: -1.813 local terms energy: -142.011157 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -39.481 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: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -517.212836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.212836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.833535 (E_RNA) where: Base-Base interactions energy: -370.610 where: short stacking energy: -137.879 Base-Backbone interact. energy: -0.101 local terms energy: -148.122001 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -484.581135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.581135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.875180 (E_RNA) where: Base-Base interactions energy: -349.286 where: short stacking energy: -127.007 Base-Backbone interact. energy: 0.017 local terms energy: -143.730059 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -496.744434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.744434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.740156 (E_RNA) where: Base-Base interactions energy: -358.921 where: short stacking energy: -132.137 Base-Backbone interact. energy: 0.202 local terms energy: -140.021280 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -426.414593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.414593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.068535 (E_RNA) where: Base-Base interactions energy: -324.632 where: short stacking energy: -114.310 Base-Backbone interact. energy: 3.598 local terms energy: -120.034812 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 14.654 (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: 51 Temperature: 1.300000 Total energy: -408.765877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.765877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.839133 (E_RNA) where: Base-Base interactions energy: -308.917 where: short stacking energy: -107.679 Base-Backbone interact. energy: -0.694 local terms energy: -105.227686 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -414.299502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.299502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.548410 (E_RNA) where: Base-Base interactions energy: -314.006 where: short stacking energy: -109.114 Base-Backbone interact. energy: 0.393 local terms energy: -107.935639 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 7.249 (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: 52 Temperature: 0.900000 Total energy: -576.465824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.465824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.929810 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.006 local terms energy: -164.955926 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -574.273735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.273735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.527361 (E_RNA) where: Base-Base interactions energy: -418.996 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.011 local terms energy: -155.660466 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -534.460806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.460806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.408017 (E_RNA) where: Base-Base interactions energy: -399.512 where: short stacking energy: -145.960 Base-Backbone interact. energy: -1.181 local terms energy: -134.714553 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -532.206660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.206660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.728290 (E_RNA) where: Base-Base interactions energy: -380.456 where: short stacking energy: -140.920 Base-Backbone interact. energy: -0.182 local terms energy: -152.090784 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -41.438 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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -509.894718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.894718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.602750 (E_RNA) where: Base-Base interactions energy: -369.372 where: short stacking energy: -140.493 Base-Backbone interact. energy: 1.654 local terms energy: -142.884409 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -37.565 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: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -473.271858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.271858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.776757 (E_RNA) where: Base-Base interactions energy: -341.882 where: short stacking energy: -120.661 Base-Backbone interact. energy: -0.333 local terms energy: -134.835796 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -496.664503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.664503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.243317 (E_RNA) where: Base-Base interactions energy: -357.143 where: short stacking energy: -130.863 Base-Backbone interact. energy: 0.429 local terms energy: -141.528576 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -418.621934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.621934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.015503 (E_RNA) where: Base-Base interactions energy: -314.399 where: short stacking energy: -106.070 Base-Backbone interact. energy: 1.256 local terms energy: -112.872140 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -444.841998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.841998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.114268 (E_RNA) where: Base-Base interactions energy: -316.929 where: short stacking energy: -111.199 Base-Backbone interact. energy: -0.772 local terms energy: -130.457071 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -415.349210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.349210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.068525 (E_RNA) where: Base-Base interactions energy: -302.305 where: short stacking energy: -100.920 Base-Backbone interact. energy: 0.365 local terms energy: -118.129157 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -581.913010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.913010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.213766 (E_RNA) where: Base-Base interactions energy: -422.456 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.002 local terms energy: -160.406791 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -578.929497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.929497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.005707 (E_RNA) where: Base-Base interactions energy: -421.146 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -158.260655 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -531.998853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.998853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.463044 (E_RNA) where: Base-Base interactions energy: -386.942 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.705 local terms energy: -144.815830 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -39.946 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: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -503.981339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.981339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.018795 (E_RNA) where: Base-Base interactions energy: -367.096 where: short stacking energy: -130.406 Base-Backbone interact. energy: -0.086 local terms energy: -138.836808 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -32.260 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -526.237854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.237854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.704676 (E_RNA) where: Base-Base interactions energy: -380.812 where: short stacking energy: -138.491 Base-Backbone interact. energy: 0.213 local terms energy: -147.105071 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -489.580864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.580864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.491627 (E_RNA) where: Base-Base interactions energy: -355.609 where: short stacking energy: -131.137 Base-Backbone interact. energy: -0.977 local terms energy: -135.905962 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -483.198728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.673034 (E_RNA) where: Base-Base interactions energy: -360.883 where: short stacking energy: -130.609 Base-Backbone interact. energy: -0.908 local terms energy: -131.881868 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 10.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -417.317560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.317560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.399833 (E_RNA) where: Base-Base interactions energy: -313.104 where: short stacking energy: -104.284 Base-Backbone interact. energy: 3.930 local terms energy: -116.225586 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 8.082 (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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -409.851329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.851329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.648352 (E_RNA) where: Base-Base interactions energy: -299.362 where: short stacking energy: -107.154 Base-Backbone interact. energy: -0.761 local terms energy: -117.525600 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -400.640703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.640703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.295634 (E_RNA) where: Base-Base interactions energy: -301.101 where: short stacking energy: -94.931 Base-Backbone interact. energy: 2.929 local terms energy: -109.123603 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 6.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -584.766021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.766021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.931513 (E_RNA) where: Base-Base interactions energy: -423.703 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.019 local terms energy: -161.209412 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -583.481577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.481577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.821262 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.000 local terms energy: -170.520653 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -50.965 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -542.134607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.134607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.874941 (E_RNA) where: Base-Base interactions energy: -390.314 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.790 local terms energy: -151.771012 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -39.566 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: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -495.499255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.499255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.625862 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.031 local terms energy: -133.323746 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -513.715048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.715048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.714868 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -135.202 Base-Backbone interact. energy: 0.779 local terms energy: -143.886181 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -515.748741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.748741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.928257 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -143.392 Base-Backbone interact. energy: -0.502 local terms energy: -131.347790 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -419.804115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.804115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.070400 (E_RNA) where: Base-Base interactions energy: -311.343 where: short stacking energy: -111.095 Base-Backbone interact. energy: -0.344 local terms energy: -118.383203 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 10.266 (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: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -464.105980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.105980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.587408 (E_RNA) where: Base-Base interactions energy: -346.373 where: short stacking energy: -129.013 Base-Backbone interact. energy: -0.952 local terms energy: -122.262115 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -423.821866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.821866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.521811 (E_RNA) where: Base-Base interactions energy: -300.646 where: short stacking energy: -116.653 Base-Backbone interact. energy: 0.798 local terms energy: -128.673494 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 4.700 (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: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -400.683836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.683836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.891128 (E_RNA) where: Base-Base interactions energy: -295.032 where: short stacking energy: -101.991 Base-Backbone interact. energy: 2.578 local terms energy: -117.437273 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -583.340715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.340715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.681139 (E_RNA) where: Base-Base interactions energy: -418.164 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.011 local terms energy: -165.506097 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -48.320 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: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -583.616475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.616475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.833003 (E_RNA) where: Base-Base interactions energy: -423.397 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.012 local terms energy: -160.424021 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -48.848 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: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -535.841030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.841030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.378972 (E_RNA) where: Base-Base interactions energy: -396.388 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.887 local terms energy: -139.104574 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -41.111 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: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -503.617035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.617035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.060939 (E_RNA) where: Base-Base interactions energy: -361.563 where: short stacking energy: -126.478 Base-Backbone interact. energy: -0.027 local terms energy: -142.471027 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -39.843 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: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -509.539889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.539889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.834907 (E_RNA) where: Base-Base interactions energy: -366.885 where: short stacking energy: -140.472 Base-Backbone interact. energy: -0.856 local terms energy: -144.093378 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -504.356604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.356604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.737844 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -136.442 Base-Backbone interact. energy: 3.649 local terms energy: -129.009049 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -422.966296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.966296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.907061 (E_RNA) where: Base-Base interactions energy: -311.717 where: short stacking energy: -117.015 Base-Backbone interact. energy: 0.781 local terms energy: -120.970497 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -473.213291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.213291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.422414 (E_RNA) where: Base-Base interactions energy: -365.774 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.922 local terms energy: -112.726421 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -10.792 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -434.296965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.296965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.205069 (E_RNA) where: Base-Base interactions energy: -316.276 where: short stacking energy: -117.572 Base-Backbone interact. energy: -0.095 local terms energy: -119.833695 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -403.335513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.335513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.968571 (E_RNA) where: Base-Base interactions energy: -313.747 where: short stacking energy: -106.399 Base-Backbone interact. energy: 5.042 local terms energy: -100.263208 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 5.633 (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: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -588.085099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.085099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.372451 (E_RNA) where: Base-Base interactions energy: -423.113 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.003 local terms energy: -165.256930 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -49.210 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: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -584.170116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.170116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.349608 (E_RNA) where: Base-Base interactions energy: -423.679 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.002 local terms energy: -161.086943 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -532.130971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.130971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.572371 (E_RNA) where: Base-Base interactions energy: -396.953 where: short stacking energy: -133.793 Base-Backbone interact. energy: -2.121 local terms energy: -133.498250 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -496.087303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.087303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.412823 (E_RNA) where: Base-Base interactions energy: -362.304 where: short stacking energy: -140.179 Base-Backbone interact. energy: 0.126 local terms energy: -135.234879 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -36.815 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -515.899050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.899050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.610646 (E_RNA) where: Base-Base interactions energy: -375.790 where: short stacking energy: -136.964 Base-Backbone interact. energy: -1.256 local terms energy: -139.564320 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -35.659 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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -503.404993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.404993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.709697 (E_RNA) where: Base-Base interactions energy: -372.227 where: short stacking energy: -137.422 Base-Backbone interact. energy: 1.016 local terms energy: -132.498615 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -487.074553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.074553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.306606 (E_RNA) where: Base-Base interactions energy: -354.160 where: short stacking energy: -135.902 Base-Backbone interact. energy: -1.108 local terms energy: -136.039358 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -416.608146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.608146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.747153 (E_RNA) where: Base-Base interactions energy: -318.989 where: short stacking energy: -113.850 Base-Backbone interact. energy: 4.913 local terms energy: -105.670560 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -29.183 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -411.232174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.232174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.315989 (E_RNA) where: Base-Base interactions energy: -309.897 where: short stacking energy: -104.252 Base-Backbone interact. energy: -0.918 local terms energy: -103.501454 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -445.115607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.115607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.443800 (E_RNA) where: Base-Base interactions energy: -335.062 where: short stacking energy: -115.498 Base-Backbone interact. energy: -0.102 local terms energy: -114.279649 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -586.019381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.019381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.821732 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.004 local terms energy: -170.934771 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -575.074796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.074796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.219211 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.001 local terms energy: -158.594356 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -534.220236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.220236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.966069 (E_RNA) where: Base-Base interactions energy: -396.316 where: short stacking energy: -148.107 Base-Backbone interact. energy: 1.121 local terms energy: -139.770940 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -39.688 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -520.438519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.438519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.198692 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -143.138 Base-Backbone interact. energy: 2.009 local terms energy: -145.601344 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -526.645047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.645047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.796369 (E_RNA) where: Base-Base interactions energy: -372.334 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.564 local terms energy: -157.898320 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 4.151 (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: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -495.251025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.251025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.969038 (E_RNA) where: Base-Base interactions energy: -356.129 where: short stacking energy: -129.750 Base-Backbone interact. energy: 0.473 local terms energy: -142.313679 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -38.306 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: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -482.025571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.025571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.985560 (E_RNA) where: Base-Base interactions energy: -362.517 where: short stacking energy: -135.138 Base-Backbone interact. energy: -0.361 local terms energy: -123.107421 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -406.598304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.598304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.349392 (E_RNA) where: Base-Base interactions energy: -301.745 where: short stacking energy: -98.185 Base-Backbone interact. energy: 7.409 local terms energy: -123.013939 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 10.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -426.222383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.222383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.078169 (E_RNA) where: Base-Base interactions energy: -309.061 where: short stacking energy: -111.721 Base-Backbone interact. energy: 2.689 local terms energy: -124.706501 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 4.856 (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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -424.318070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.318070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.813390 (E_RNA) where: Base-Base interactions energy: -323.873 where: short stacking energy: -114.870 Base-Backbone interact. energy: 0.039 local terms energy: -103.978675 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -29.762 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: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -591.669391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.669391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.812788 (E_RNA) where: Base-Base interactions energy: -425.331 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.003 local terms energy: -166.479085 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -586.990563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.990563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.817012 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.001 local terms energy: -172.140774 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -531.445234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.445234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.128689 (E_RNA) where: Base-Base interactions energy: -379.144 where: short stacking energy: -146.085 Base-Backbone interact. energy: 1.329 local terms energy: -154.313397 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -42.801 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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -528.296244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.296244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.207972 (E_RNA) where: Base-Base interactions energy: -379.541 where: short stacking energy: -139.496 Base-Backbone interact. energy: -0.276 local terms energy: -150.390613 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -501.909653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.909653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.765665 (E_RNA) where: Base-Base interactions energy: -379.280 where: short stacking energy: -138.591 Base-Backbone interact. energy: -0.366 local terms energy: -124.119597 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -498.798692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.798692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.520258 (E_RNA) where: Base-Base interactions energy: -369.889 where: short stacking energy: -139.677 Base-Backbone interact. energy: 0.497 local terms energy: -132.128487 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -478.298768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.298768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.014342 (E_RNA) where: Base-Base interactions energy: -341.519 where: short stacking energy: -132.053 Base-Backbone interact. energy: -0.525 local terms energy: -143.970401 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -403.453067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.453067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.849089 (E_RNA) where: Base-Base interactions energy: -291.436 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.998 local terms energy: -120.415556 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 9.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -472.053725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.053725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.729690 (E_RNA) where: Base-Base interactions energy: -350.810 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.108 local terms energy: -125.811693 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.169 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: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -405.880473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.880473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.535831 (E_RNA) where: Base-Base interactions energy: -300.140 where: short stacking energy: -114.195 Base-Backbone interact. energy: 0.213 local terms energy: -113.966556 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -593.540922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.540922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.581124 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.042 local terms energy: -163.940951 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -584.829370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.829370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395781 (E_RNA) where: Base-Base interactions energy: -414.982 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.001 local terms energy: -170.413288 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -527.807665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.807665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.414013 (E_RNA) where: Base-Base interactions energy: -389.827 where: short stacking energy: -140.968 Base-Backbone interact. energy: -0.670 local terms energy: -137.916898 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -512.523490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.523490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.396606 (E_RNA) where: Base-Base interactions energy: -374.325 where: short stacking energy: -135.965 Base-Backbone interact. energy: -0.187 local terms energy: -138.884786 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -40.765 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: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -508.327793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.327793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.946236 (E_RNA) where: Base-Base interactions energy: -377.927 where: short stacking energy: -137.169 Base-Backbone interact. energy: 3.441 local terms energy: -135.459521 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -509.271367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.271367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.618793 (E_RNA) where: Base-Base interactions energy: -372.035 where: short stacking energy: -139.004 Base-Backbone interact. energy: 1.098 local terms energy: -142.681488 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -39.343 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: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -484.528052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.528052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.816402 (E_RNA) where: Base-Base interactions energy: -360.822 where: short stacking energy: -128.102 Base-Backbone interact. energy: -0.296 local terms energy: -124.698679 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -38.137 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -487.757027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.757027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.468751 (E_RNA) where: Base-Base interactions energy: -351.616 where: short stacking energy: -127.352 Base-Backbone interact. energy: -0.250 local terms energy: -137.602479 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -368.742646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.742646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.457263 (E_RNA) where: Base-Base interactions energy: -272.465 where: short stacking energy: -87.752 Base-Backbone interact. energy: -1.076 local terms energy: -109.917111 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 14.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -400.218516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.218516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.969671 (E_RNA) where: Base-Base interactions energy: -295.970 where: short stacking energy: -107.167 Base-Backbone interact. energy: 0.493 local terms energy: -111.819324 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 5.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -591.529408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699878 (E_RNA) where: Base-Base interactions energy: -419.604 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.000 local terms energy: -172.151626 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -582.064183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.446269 (E_RNA) where: Base-Base interactions energy: -418.786 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.000 local terms energy: -163.659908 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -527.349430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.349430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.286937 (E_RNA) where: Base-Base interactions energy: -375.993 where: short stacking energy: -141.841 Base-Backbone interact. energy: -0.960 local terms energy: -151.334135 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -511.267701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.267701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.756632 (E_RNA) where: Base-Base interactions energy: -369.100 where: short stacking energy: -131.714 Base-Backbone interact. energy: -0.256 local terms energy: -144.400272 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -506.251760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.251760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.605872 (E_RNA) where: Base-Base interactions energy: -367.705 where: short stacking energy: -136.246 Base-Backbone interact. energy: 1.348 local terms energy: -141.248668 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -37.645 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: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -504.868932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.868932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.279951 (E_RNA) where: Base-Base interactions energy: -370.994 where: short stacking energy: -136.994 Base-Backbone interact. energy: 0.081 local terms energy: -135.367681 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -491.645302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.645302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.670088 (E_RNA) where: Base-Base interactions energy: -356.635 where: short stacking energy: -135.555 Base-Backbone interact. energy: -0.028 local terms energy: -139.006325 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -476.292285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.292285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.169852 (E_RNA) where: Base-Base interactions energy: -352.762 where: short stacking energy: -126.264 Base-Backbone interact. energy: -0.630 local terms energy: -127.777483 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -41.853 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: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -408.678214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.678214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.143639 (E_RNA) where: Base-Base interactions energy: -306.885 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.273 local terms energy: -105.985920 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -378.173655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.173655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.124892 (E_RNA) where: Base-Base interactions energy: -278.436 where: short stacking energy: -104.494 Base-Backbone interact. energy: 1.064 local terms energy: -104.752737 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -9.030 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 3.951 (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: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -592.827681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.827681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098513 (E_RNA) where: Base-Base interactions energy: -428.264 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.000 local terms energy: -164.834048 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -576.453512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.453512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.551108 (E_RNA) where: Base-Base interactions energy: -409.263 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.001 local terms energy: -168.287044 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -543.011263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.011263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504060 (E_RNA) where: Base-Base interactions energy: -390.544 where: short stacking energy: -140.775 Base-Backbone interact. energy: 1.858 local terms energy: -154.818222 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -40.822 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: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -522.595890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.595890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.327694 (E_RNA) where: Base-Base interactions energy: -383.738 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.871 local terms energy: -139.718568 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -516.425549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.425549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.120424 (E_RNA) where: Base-Base interactions energy: -376.917 where: short stacking energy: -137.509 Base-Backbone interact. energy: -0.390 local terms energy: -139.813124 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -502.695380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.695380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.299372 (E_RNA) where: Base-Base interactions energy: -364.536 where: short stacking energy: -132.962 Base-Backbone interact. energy: -0.310 local terms energy: -140.453658 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -493.704574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.704574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.354160 (E_RNA) where: Base-Base interactions energy: -367.956 where: short stacking energy: -128.312 Base-Backbone interact. energy: 2.052 local terms energy: -130.450156 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -466.331207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.331207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.987844 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -123.302 Base-Backbone interact. energy: -0.642 local terms energy: -123.493833 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 3.657 (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: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -419.574829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.574829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.581996 (E_RNA) where: Base-Base interactions energy: -311.430 where: short stacking energy: -110.981 Base-Backbone interact. energy: 2.918 local terms energy: -113.070410 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -389.178305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.178305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.544546 (E_RNA) where: Base-Base interactions energy: -289.689 where: short stacking energy: -91.270 Base-Backbone interact. energy: -0.605 local terms energy: -102.249708 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -21.702 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: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -581.254777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.254777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.344353 (E_RNA) where: Base-Base interactions energy: -413.090 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.005 local terms energy: -168.249424 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -568.964096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.964096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.282065 (E_RNA) where: Base-Base interactions energy: -410.076 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.009 local terms energy: -159.197842 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.387 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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -545.797517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.797517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.345297 (E_RNA) where: Base-Base interactions energy: -399.065 where: short stacking energy: -146.999 Base-Backbone interact. energy: -1.339 local terms energy: -145.941412 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -42.164 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: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -522.116708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.116708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.825644 (E_RNA) where: Base-Base interactions energy: -379.795 where: short stacking energy: -141.384 Base-Backbone interact. energy: 1.348 local terms energy: -144.379039 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -39.549 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: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -507.672656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.672656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.359898 (E_RNA) where: Base-Base interactions energy: -361.159 where: short stacking energy: -132.006 Base-Backbone interact. energy: -0.805 local terms energy: -147.396489 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -504.799666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.799666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.720699 (E_RNA) where: Base-Base interactions energy: -363.063 where: short stacking energy: -145.934 Base-Backbone interact. energy: 0.701 local terms energy: -145.358497 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -473.480743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.480743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.221731 (E_RNA) where: Base-Base interactions energy: -359.937 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.654 local terms energy: -118.630781 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 5.741 (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: 62 Temperature: 1.250000 Total energy: -481.366183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.366183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.075399 (E_RNA) where: Base-Base interactions energy: -356.085 where: short stacking energy: -134.123 Base-Backbone interact. energy: -0.311 local terms energy: -126.679252 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -33.899 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -375.007666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.007666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.678846 (E_RNA) where: Base-Base interactions energy: -271.113 where: short stacking energy: -91.481 Base-Backbone interact. energy: -1.092 local terms energy: -112.474541 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 9.671 (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: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -419.914422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.914422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.226256 (E_RNA) where: Base-Base interactions energy: -320.973 where: short stacking energy: -108.989 Base-Backbone interact. energy: 1.754 local terms energy: -106.589444 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -595.534231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.534231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.630626 (E_RNA) where: Base-Base interactions energy: -427.029 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.003 local terms energy: -168.598928 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -549.175012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.175012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.627994 (E_RNA) where: Base-Base interactions energy: -408.278 where: short stacking energy: -152.167 Base-Backbone interact. energy: 2.400 local terms energy: -143.749262 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -572.604501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.604501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.730383 (E_RNA) where: Base-Base interactions energy: -407.798 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.001 local terms energy: -164.931431 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -520.046419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.046419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.924857 (E_RNA) where: Base-Base interactions energy: -376.066 where: short stacking energy: -136.797 Base-Backbone interact. energy: 0.020 local terms energy: -144.878976 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -516.254586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.254586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.468580 (E_RNA) where: Base-Base interactions energy: -373.308 where: short stacking energy: -132.849 Base-Backbone interact. energy: 0.792 local terms energy: -147.952482 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -37.918 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: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -478.938988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.938988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.984640 (E_RNA) where: Base-Base interactions energy: -351.642 where: short stacking energy: -127.314 Base-Backbone interact. energy: -1.334 local terms energy: -133.009275 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -485.144059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.144059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.247835 (E_RNA) where: Base-Base interactions energy: -357.070 where: short stacking energy: -128.178 Base-Backbone interact. energy: -0.188 local terms energy: -130.989340 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -510.957620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.957620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.206355 (E_RNA) where: Base-Base interactions energy: -380.280 where: short stacking energy: -137.540 Base-Backbone interact. energy: 0.445 local terms energy: -131.371265 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -347.878156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.878156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.628553 (E_RNA) where: Base-Base interactions energy: -251.075 where: short stacking energy: -85.514 Base-Backbone interact. energy: -0.029 local terms energy: -103.524377 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -408.665580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.665580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.054072 (E_RNA) where: Base-Base interactions energy: -304.680 where: short stacking energy: -106.202 Base-Backbone interact. energy: -0.298 local terms energy: -108.076151 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -589.471474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.471474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.637791 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.215 local terms energy: -165.481876 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -34.471 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -543.688962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.688962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245259 (E_RNA) where: Base-Base interactions energy: -394.978 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.335 local terms energy: -148.931915 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -566.917322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.917322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.178701 (E_RNA) where: Base-Base interactions energy: -407.766 where: short stacking energy: -151.416 Base-Backbone interact. energy: -0.279 local terms energy: -159.133675 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -524.699660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.699660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.548817 (E_RNA) where: Base-Base interactions energy: -376.025 where: short stacking energy: -140.178 Base-Backbone interact. energy: -0.491 local terms energy: -149.033012 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -512.872603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.872603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.807330 (E_RNA) where: Base-Base interactions energy: -372.816 where: short stacking energy: -135.159 Base-Backbone interact. energy: 1.234 local terms energy: -142.225180 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -42.663 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: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -481.555477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.555477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.878931 (E_RNA) where: Base-Base interactions energy: -353.281 where: short stacking energy: -124.643 Base-Backbone interact. energy: -0.329 local terms energy: -136.437269 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -513.684709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.684709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.125336 (E_RNA) where: Base-Base interactions energy: -384.760 where: short stacking energy: -146.753 Base-Backbone interact. energy: -0.061 local terms energy: -129.304246 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -473.321984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.321984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.939746 (E_RNA) where: Base-Base interactions energy: -350.366 where: short stacking energy: -127.142 Base-Backbone interact. energy: -0.405 local terms energy: -124.169578 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -34.757 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: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -406.728484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.728484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.910125 (E_RNA) where: Base-Base interactions energy: -299.096 where: short stacking energy: -98.213 Base-Backbone interact. energy: -0.509 local terms energy: -110.304947 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -361.817596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.817596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.218323 (E_RNA) where: Base-Base interactions energy: -266.736 where: short stacking energy: -92.246 Base-Backbone interact. energy: -0.282 local terms energy: -104.200659 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -10.721 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 9.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -580.624197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.624197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.239556 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.000 local terms energy: -169.057630 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -573.202846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.202846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.609858 (E_RNA) where: Base-Base interactions energy: -417.707 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.001 local terms energy: -155.902113 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.382 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: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -540.416394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.416394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.903306 (E_RNA) where: Base-Base interactions energy: -393.274 where: short stacking energy: -147.865 Base-Backbone interact. energy: 1.175 local terms energy: -148.804111 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -539.398562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.398562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.151540 (E_RNA) where: Base-Base interactions energy: -385.820 where: short stacking energy: -146.023 Base-Backbone interact. energy: -1.693 local terms energy: -152.638995 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -504.491457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.491457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.348736 (E_RNA) where: Base-Base interactions energy: -374.969 where: short stacking energy: -137.473 Base-Backbone interact. energy: 1.152 local terms energy: -132.531740 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -522.742044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.742044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.288268 (E_RNA) where: Base-Base interactions energy: -377.376 where: short stacking energy: -144.088 Base-Backbone interact. energy: 1.917 local terms energy: -147.829422 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -40.472 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: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -482.897929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.897929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.532123 (E_RNA) where: Base-Base interactions energy: -359.103 where: short stacking energy: -135.564 Base-Backbone interact. energy: -0.528 local terms energy: -127.083216 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -464.403353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.403353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.271677 (E_RNA) where: Base-Base interactions energy: -340.781 where: short stacking energy: -130.265 Base-Backbone interact. energy: 0.841 local terms energy: -126.331716 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -401.532580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.532580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.915583 (E_RNA) where: Base-Base interactions energy: -306.614 where: short stacking energy: -101.681 Base-Backbone interact. energy: 0.622 local terms energy: -99.063621 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -341.745504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.745504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.302289 (E_RNA) where: Base-Base interactions energy: -246.036 where: short stacking energy: -85.529 Base-Backbone interact. energy: 2.227 local terms energy: -115.493233 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 17.557 (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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -583.183308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.183308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.428942 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.043 local terms energy: -158.289482 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -573.583753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.583753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.680906 (E_RNA) where: Base-Base interactions energy: -415.493 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.003 local terms energy: -158.183981 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.218 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: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -542.816583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.816583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.098946 (E_RNA) where: Base-Base interactions energy: -386.492 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.245 local terms energy: -156.361900 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -41.251 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -531.506311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.506311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.183575 (E_RNA) where: Base-Base interactions energy: -389.165 where: short stacking energy: -143.008 Base-Backbone interact. energy: -1.012 local terms energy: -142.006427 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -35.256 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -514.445682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.445682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.332345 (E_RNA) where: Base-Base interactions energy: -382.875 where: short stacking energy: -142.929 Base-Backbone interact. energy: 0.329 local terms energy: -132.786272 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -40.633 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: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -511.196930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.196930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.176197 (E_RNA) where: Base-Base interactions energy: -380.525 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.655 local terms energy: -130.996687 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -39.294 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: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -470.143012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.143012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.742960 (E_RNA) where: Base-Base interactions energy: -340.256 where: short stacking energy: -122.028 Base-Backbone interact. energy: 1.163 local terms energy: -132.650439 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -34.372 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: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -458.780511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.780511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.328143 (E_RNA) where: Base-Base interactions energy: -331.076 where: short stacking energy: -125.509 Base-Backbone interact. energy: -0.419 local terms energy: -140.620851 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 11.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -409.443961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.443961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.473146 (E_RNA) where: Base-Base interactions energy: -298.582 where: short stacking energy: -98.998 Base-Backbone interact. energy: -0.548 local terms energy: -115.344042 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -342.525997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.525997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.768638 (E_RNA) where: Base-Base interactions energy: -247.837 where: short stacking energy: -91.857 Base-Backbone interact. energy: -0.704 local terms energy: -106.227412 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 12.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -586.283365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.283365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.660758 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.026 local terms energy: -163.359254 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -545.673847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.673847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.678169 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -141.358 Base-Backbone interact. energy: -2.269 local terms energy: -152.771403 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -570.491844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.491844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.692449 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.729 local terms energy: -159.971166 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.987 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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -524.262553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.262553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.797175 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -147.822 Base-Backbone interact. energy: 0.154 local terms energy: -135.522512 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -522.198178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.198178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.598366 (E_RNA) where: Base-Base interactions energy: -385.366 where: short stacking energy: -139.245 Base-Backbone interact. energy: -1.508 local terms energy: -135.724613 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -488.395996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.395996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.916558 (E_RNA) where: Base-Base interactions energy: -366.179 where: short stacking energy: -138.053 Base-Backbone interact. energy: -0.040 local terms energy: -122.697519 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -39.434 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: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -494.199806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.199806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.021439 (E_RNA) where: Base-Base interactions energy: -361.963 where: short stacking energy: -132.654 Base-Backbone interact. energy: -1.033 local terms energy: -132.025443 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -464.023145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.023145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.530086 (E_RNA) where: Base-Base interactions energy: -345.466 where: short stacking energy: -120.871 Base-Backbone interact. energy: -1.771 local terms energy: -119.872905 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -421.228519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.228519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.489339 (E_RNA) where: Base-Base interactions energy: -319.932 where: short stacking energy: -113.658 Base-Backbone interact. energy: 0.107 local terms energy: -103.664328 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -350.244272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.244272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.342925 (E_RNA) where: Base-Base interactions energy: -275.531 where: short stacking energy: -79.581 Base-Backbone interact. energy: 1.081 local terms energy: -82.268078 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -578.350382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.350382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623790 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.002 local terms energy: -161.646618 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -538.274602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.274602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.926221 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -147.772 Base-Backbone interact. energy: 0.575 local terms energy: -148.149852 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -581.358049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.358049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.587106 (E_RNA) where: Base-Base interactions energy: -416.878 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.002 local terms energy: -164.727412 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -530.271880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.271880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.219248 (E_RNA) where: Base-Base interactions energy: -378.610 where: short stacking energy: -133.391 Base-Backbone interact. energy: -0.946 local terms energy: -152.663886 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -521.781991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.781991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.376670 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -137.531 Base-Backbone interact. energy: -2.136 local terms energy: -138.865252 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -494.267708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.267708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.107031 (E_RNA) where: Base-Base interactions energy: -369.814 where: short stacking energy: -126.168 Base-Backbone interact. energy: -0.000 local terms energy: -125.292427 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -465.749149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.749149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.261452 (E_RNA) where: Base-Base interactions energy: -333.398 where: short stacking energy: -119.143 Base-Backbone interact. energy: -0.443 local terms energy: -135.420722 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -472.858062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.858062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.498015 (E_RNA) where: Base-Base interactions energy: -360.063 where: short stacking energy: -125.682 Base-Backbone interact. energy: 1.336 local terms energy: -115.771507 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -402.196157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.196157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.116288 (E_RNA) where: Base-Base interactions energy: -294.160 where: short stacking energy: -98.211 Base-Backbone interact. energy: -0.207 local terms energy: -111.962360 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -363.244880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.244880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.838582 (E_RNA) where: Base-Base interactions energy: -262.031 where: short stacking energy: -85.652 Base-Backbone interact. energy: -0.910 local terms energy: -108.897420 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -588.116138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.116138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.204725 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.047 local terms energy: -164.671791 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.089 (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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -589.282872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.399063 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.000 local terms energy: -162.355360 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -534.957552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.957552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.354829 (E_RNA) where: Base-Base interactions energy: -399.879 where: short stacking energy: -144.344 Base-Backbone interact. energy: -0.917 local terms energy: -134.559287 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -40.258 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -523.305149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.305149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.140056 (E_RNA) where: Base-Base interactions energy: -387.593 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.488 local terms energy: -139.058720 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -518.839069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.839069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.391346 (E_RNA) where: Base-Base interactions energy: -384.327 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.969 local terms energy: -136.095078 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -495.923118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.923118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.623031 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -132.751 Base-Backbone interact. energy: -0.011 local terms energy: -130.798358 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -483.198627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.069539 (E_RNA) where: Base-Base interactions energy: -358.270 where: short stacking energy: -128.043 Base-Backbone interact. energy: -0.881 local terms energy: -127.981613 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -422.882067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.882067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.568407 (E_RNA) where: Base-Base interactions energy: -326.750 where: short stacking energy: -117.142 Base-Backbone interact. energy: -0.336 local terms energy: -100.369967 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -475.978749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.978749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.434517 (E_RNA) where: Base-Base interactions energy: -354.467 where: short stacking energy: -125.084 Base-Backbone interact. energy: -0.209 local terms energy: -122.757630 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -357.118106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.118106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.993642 (E_RNA) where: Base-Base interactions energy: -248.136 where: short stacking energy: -93.914 Base-Backbone interact. energy: 0.435 local terms energy: -120.447248 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 10.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -594.745172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.745172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.030988 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.001 local terms energy: -169.947061 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.549 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: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -575.493166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.727812 (E_RNA) where: Base-Base interactions energy: -419.556 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.005 local terms energy: -156.671351 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -528.749880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.749880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.348461 (E_RNA) where: Base-Base interactions energy: -385.225 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.919 local terms energy: -143.204385 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -40.345 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -515.147323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.147323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.623583 (E_RNA) where: Base-Base interactions energy: -377.392 where: short stacking energy: -137.808 Base-Backbone interact. energy: 2.303 local terms energy: -142.535048 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -38.123 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: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -509.388161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.388161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.134628 (E_RNA) where: Base-Base interactions energy: -381.025 where: short stacking energy: -134.702 Base-Backbone interact. energy: -0.427 local terms energy: -128.682042 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -36.154 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: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -513.610123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.610123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.811590 (E_RNA) where: Base-Base interactions energy: -381.938 where: short stacking energy: -141.636 Base-Backbone interact. energy: -0.021 local terms energy: -131.851926 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -457.213278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.213278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.235755 (E_RNA) where: Base-Base interactions energy: -342.106 where: short stacking energy: -124.378 Base-Backbone interact. energy: 0.340 local terms energy: -124.512891 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -406.304129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.304129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.859186 (E_RNA) where: Base-Base interactions energy: -305.259 where: short stacking energy: -113.485 Base-Backbone interact. energy: -1.186 local terms energy: -105.414375 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -484.087590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.087590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.822021 (E_RNA) where: Base-Base interactions energy: -361.365 where: short stacking energy: -133.046 Base-Backbone interact. energy: -0.079 local terms energy: -123.377601 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -396.656724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.656724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.707008 (E_RNA) where: Base-Base interactions energy: -288.195 where: short stacking energy: -100.660 Base-Backbone interact. energy: 4.587 local terms energy: -120.098824 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -580.627607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.627607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.861821 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.013 local terms energy: -161.819326 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.098 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: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -589.071853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.071853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.245063 (E_RNA) where: Base-Base interactions energy: -430.573 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.002 local terms energy: -158.669993 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -526.690624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.690624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.295027 (E_RNA) where: Base-Base interactions energy: -388.099 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.013 local terms energy: -141.182954 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -515.685341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.685341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.560180 (E_RNA) where: Base-Base interactions energy: -380.950 where: short stacking energy: -135.802 Base-Backbone interact. energy: -0.208 local terms energy: -135.401832 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -507.980622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.980622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.168163 (E_RNA) where: Base-Base interactions energy: -382.273 where: short stacking energy: -141.071 Base-Backbone interact. energy: -0.375 local terms energy: -126.519796 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -512.537278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.537278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.020028 (E_RNA) where: Base-Base interactions energy: -371.595 where: short stacking energy: -137.076 Base-Backbone interact. energy: -0.083 local terms energy: -141.341265 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -465.377963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.377963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.289565 (E_RNA) where: Base-Base interactions energy: -346.879 where: short stacking energy: -136.588 Base-Backbone interact. energy: 0.403 local terms energy: -127.668548 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -492.470461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.470461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.720505 (E_RNA) where: Base-Base interactions energy: -362.331 where: short stacking energy: -136.250 Base-Backbone interact. energy: 4.744 local terms energy: -136.133410 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -406.440285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.440285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.166728 (E_RNA) where: Base-Base interactions energy: -300.695 where: short stacking energy: -99.658 Base-Backbone interact. energy: -0.530 local terms energy: -111.941679 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 6.726 (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: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -404.798865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.798865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.562489 (E_RNA) where: Base-Base interactions energy: -291.743 where: short stacking energy: -102.185 Base-Backbone interact. energy: -0.446 local terms energy: -119.373462 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -587.243643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.243643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.378626 (E_RNA) where: Base-Base interactions energy: -424.207 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.001 local terms energy: -163.750925 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -584.109362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.955933 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.000 local terms energy: -170.116658 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -546.202290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.202290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.770074 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -142.130 Base-Backbone interact. energy: -1.862 local terms energy: -151.703185 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -39.934 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: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -530.859285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.859285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.257627 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -142.332 Base-Backbone interact. energy: 1.937 local terms energy: -146.077773 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -40.215 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: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -534.945752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.945752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.269722 (E_RNA) where: Base-Base interactions energy: -395.522 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.000 local terms energy: -139.746881 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -508.744630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.744630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.260466 (E_RNA) where: Base-Base interactions energy: -372.337 where: short stacking energy: -130.994 Base-Backbone interact. energy: -0.567 local terms energy: -137.357394 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -494.447625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.447625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.205888 (E_RNA) where: Base-Base interactions energy: -368.176 where: short stacking energy: -127.955 Base-Backbone interact. energy: -1.315 local terms energy: -125.715394 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -33.971 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: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -463.029464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.029464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.688189 (E_RNA) where: Base-Base interactions energy: -336.020 where: short stacking energy: -124.679 Base-Backbone interact. energy: -1.873 local terms energy: -130.794850 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -412.123498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.123498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.894330 (E_RNA) where: Base-Base interactions energy: -307.985 where: short stacking energy: -105.548 Base-Backbone interact. energy: -0.026 local terms energy: -112.883571 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -368.959283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.959283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.870047 (E_RNA) where: Base-Base interactions energy: -274.416 where: short stacking energy: -102.094 Base-Backbone interact. energy: -0.370 local terms energy: -103.084022 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 8.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -589.353179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.353179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706474 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.000 local terms energy: -164.921557 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -579.595465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.595465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.128352 (E_RNA) where: Base-Base interactions energy: -413.662 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.004 local terms energy: -166.462484 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -49.912 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: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -537.885598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.885598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.229650 (E_RNA) where: Base-Base interactions energy: -395.221 where: short stacking energy: -147.748 Base-Backbone interact. energy: 0.821 local terms energy: -143.829037 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -553.092626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.092626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.715820 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.002 local terms energy: -148.980827 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -48.189 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -524.079991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.079991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.458071 (E_RNA) where: Base-Base interactions energy: -376.784 where: short stacking energy: -142.166 Base-Backbone interact. energy: 2.891 local terms energy: -150.564229 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -507.382730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.382730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.854392 (E_RNA) where: Base-Base interactions energy: -368.687 where: short stacking energy: -133.335 Base-Backbone interact. energy: -0.661 local terms energy: -139.505985 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -505.298836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.298836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.876882 (E_RNA) where: Base-Base interactions energy: -362.880 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.147 local terms energy: -144.850018 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -41.544 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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -458.553362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.553362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.003998 (E_RNA) where: Base-Base interactions energy: -339.638 where: short stacking energy: -122.611 Base-Backbone interact. energy: -0.858 local terms energy: -120.508142 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -35.021 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: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -403.099784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.099784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.420841 (E_RNA) where: Base-Base interactions energy: -300.548 where: short stacking energy: -96.272 Base-Backbone interact. energy: -0.377 local terms energy: -105.495748 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -28.895 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: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -383.859666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.859666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.168656 (E_RNA) where: Base-Base interactions energy: -292.160 where: short stacking energy: -102.608 Base-Backbone interact. energy: 5.224 local terms energy: -103.549936 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -587.153830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.153830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.509287 (E_RNA) where: Base-Base interactions energy: -421.468 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.004 local terms energy: -166.037600 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -52.375 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: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -583.225635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.225635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.561784 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.042 local terms energy: -165.309777 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.939 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -573.614988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.614988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.124643 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.296 local terms energy: -153.865384 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -514.922531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.922531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.054910 (E_RNA) where: Base-Base interactions energy: -372.754 where: short stacking energy: -139.395 Base-Backbone interact. energy: -1.145 local terms energy: -144.156454 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -519.645428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.645428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.725326 (E_RNA) where: Base-Base interactions energy: -386.431 where: short stacking energy: -143.356 Base-Backbone interact. energy: -0.396 local terms energy: -132.898508 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -535.991263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.991263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.286604 (E_RNA) where: Base-Base interactions energy: -388.332 where: short stacking energy: -148.140 Base-Backbone interact. energy: -0.853 local terms energy: -148.101550 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -510.843467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.843467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.792962 (E_RNA) where: Base-Base interactions energy: -368.314 where: short stacking energy: -138.194 Base-Backbone interact. energy: -0.136 local terms energy: -143.342724 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -40.074 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: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -448.202311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.202311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.916985 (E_RNA) where: Base-Base interactions energy: -329.753 where: short stacking energy: -129.366 Base-Backbone interact. energy: -1.008 local terms energy: -129.156386 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 11.715 (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: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -412.199364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.199364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.120933 (E_RNA) where: Base-Base interactions energy: -300.957 where: short stacking energy: -108.669 Base-Backbone interact. energy: 1.992 local terms energy: -120.155775 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 6.922 (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: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -386.089131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.089131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.573874 (E_RNA) where: Base-Base interactions energy: -285.545 where: short stacking energy: -94.461 Base-Backbone interact. energy: -1.450 local terms energy: -110.578867 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 11.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -582.883150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.883150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192388 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.002 local terms energy: -171.624747 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -575.263526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.263526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659358 (E_RNA) where: Base-Base interactions energy: -407.960 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.001 local terms energy: -168.721907 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -574.141275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.141275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.321665 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -157.011 Base-Backbone interact. energy: -0.001 local terms energy: -163.765941 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -49.965 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: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -523.994032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.994032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.968680 (E_RNA) where: Base-Base interactions energy: -379.732 where: short stacking energy: -144.483 Base-Backbone interact. energy: 2.705 local terms energy: -147.941435 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -513.460142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.460142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.404335 (E_RNA) where: Base-Base interactions energy: -376.059 where: short stacking energy: -135.355 Base-Backbone interact. energy: -0.964 local terms energy: -137.381110 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -505.923056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.923056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.360489 (E_RNA) where: Base-Base interactions energy: -373.526 where: short stacking energy: -136.883 Base-Backbone interact. energy: 2.555 local terms energy: -137.389480 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -506.786047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.786047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.481871 (E_RNA) where: Base-Base interactions energy: -375.140 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.340 local terms energy: -136.002616 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -454.990807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.990807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.629435 (E_RNA) where: Base-Base interactions energy: -328.306 where: short stacking energy: -124.449 Base-Backbone interact. energy: 0.904 local terms energy: -133.227752 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -410.598756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.598756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.524437 (E_RNA) where: Base-Base interactions energy: -308.644 where: short stacking energy: -109.367 Base-Backbone interact. energy: -0.302 local terms energy: -112.577827 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 10.926 (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: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -357.579403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.579403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.650859 (E_RNA) where: Base-Base interactions energy: -269.172 where: short stacking energy: -91.843 Base-Backbone interact. energy: 4.724 local terms energy: -99.202753 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 6.071 (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: 76 Temperature: 0.900000 Total energy: -574.267344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.267344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.310114 (E_RNA) where: Base-Base interactions energy: -422.733 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.013 local terms energy: -151.564137 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -587.698255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.819642 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.004 local terms energy: -168.443757 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -574.951304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.126759 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.005 local terms energy: -153.709192 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -50.634 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: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -534.570164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.570164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.533030 (E_RNA) where: Base-Base interactions energy: -395.326 where: short stacking energy: -148.010 Base-Backbone interact. energy: -0.434 local terms energy: -139.772866 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -529.419213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.419213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.289626 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -145.126 Base-Backbone interact. energy: 3.663 local terms energy: -149.195026 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -502.380553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.380553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.857866 (E_RNA) where: Base-Base interactions energy: -363.840 where: short stacking energy: -137.601 Base-Backbone interact. energy: 1.202 local terms energy: -142.219965 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -497.639573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.639573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.194906 (E_RNA) where: Base-Base interactions energy: -365.615 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.493 local terms energy: -136.086909 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -449.407497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.407497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.351244 (E_RNA) where: Base-Base interactions energy: -338.245 where: short stacking energy: -127.897 Base-Backbone interact. energy: 0.077 local terms energy: -122.560305 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -403.406425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.406425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.057961 (E_RNA) where: Base-Base interactions energy: -295.309 where: short stacking energy: -107.195 Base-Backbone interact. energy: -0.690 local terms energy: -118.656965 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -340.575145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.575145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.435237 (E_RNA) where: Base-Base interactions energy: -235.500 where: short stacking energy: -81.175 Base-Backbone interact. energy: 0.224 local terms energy: -114.773836 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -583.550509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.550509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.692953 (E_RNA) where: Base-Base interactions energy: -420.946 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.002 local terms energy: -162.744543 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -580.461625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.461625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.497772 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.006 local terms energy: -165.015186 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -576.243000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.243000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.376740 (E_RNA) where: Base-Base interactions energy: -413.533 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.003 local terms energy: -163.676082 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -523.727761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.727761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.572458 (E_RNA) where: Base-Base interactions energy: -384.005 where: short stacking energy: -141.516 Base-Backbone interact. energy: 1.219 local terms energy: -141.786215 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -40.828 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: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -520.663121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.663121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.879384 (E_RNA) where: Base-Base interactions energy: -379.032 where: short stacking energy: -138.514 Base-Backbone interact. energy: -0.215 local terms energy: -142.632432 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -496.488371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.488371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.620705 (E_RNA) where: Base-Base interactions energy: -371.417 where: short stacking energy: -131.389 Base-Backbone interact. energy: 6.549 local terms energy: -133.752639 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -508.272410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.272410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.637213 (E_RNA) where: Base-Base interactions energy: -383.899 where: short stacking energy: -135.984 Base-Backbone interact. energy: -0.221 local terms energy: -124.517828 where: bonds (distance) C4'-P energy: -11.190 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -38.089 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: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -465.723216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.723216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.215274 (E_RNA) where: Base-Base interactions energy: -339.070 where: short stacking energy: -129.286 Base-Backbone interact. energy: -1.066 local terms energy: -135.284587 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -395.695062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.695062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.057738 (E_RNA) where: Base-Base interactions energy: -282.907 where: short stacking energy: -96.779 Base-Backbone interact. energy: -1.775 local terms energy: -119.375711 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 8.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -368.733292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.733292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.212255 (E_RNA) where: Base-Base interactions energy: -264.026 where: short stacking energy: -92.623 Base-Backbone interact. energy: -1.191 local terms energy: -113.994965 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 10.479 (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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -584.793599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.793599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.108134 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.000 local terms energy: -154.225410 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.474 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: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -579.367490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.367490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.621998 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.002 local terms energy: -157.667110 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -52.362 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -535.242128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.242128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.726245 (E_RNA) where: Base-Base interactions energy: -383.737 where: short stacking energy: -144.983 Base-Backbone interact. energy: -0.187 local terms energy: -151.802168 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -564.063556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.063556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.155422 (E_RNA) where: Base-Base interactions energy: -413.990 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.633 local terms energy: -149.531994 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -49.480 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: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -513.652314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.652314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.187644 (E_RNA) where: Base-Base interactions energy: -371.898 where: short stacking energy: -134.080 Base-Backbone interact. energy: -0.228 local terms energy: -144.061445 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -507.091499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.091499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.663665 (E_RNA) where: Base-Base interactions energy: -374.896 where: short stacking energy: -133.925 Base-Backbone interact. energy: -0.614 local terms energy: -132.153110 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -38.559 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: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -462.403547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.403547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.578341 (E_RNA) where: Base-Base interactions energy: -347.928 where: short stacking energy: -136.919 Base-Backbone interact. energy: -0.392 local terms energy: -122.902404 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 8.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -492.167373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.167373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.683094 (E_RNA) where: Base-Base interactions energy: -357.727 where: short stacking energy: -129.701 Base-Backbone interact. energy: -0.081 local terms energy: -135.875241 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -39.822 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: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -399.736233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.736233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.657895 (E_RNA) where: Base-Base interactions energy: -283.900 where: short stacking energy: -102.011 Base-Backbone interact. energy: -1.003 local terms energy: -121.895981 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -369.431870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.431870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.064247 (E_RNA) where: Base-Base interactions energy: -265.150 where: short stacking energy: -97.209 Base-Backbone interact. energy: 1.685 local terms energy: -117.931549 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 11.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -585.684003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.684003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.173024 (E_RNA) where: Base-Base interactions energy: -416.750 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.577 local terms energy: -168.845857 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -51.698 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: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -572.537694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.537694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.714175 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.001 local terms energy: -152.914024 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -49.927 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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -528.869838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.869838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.849252 (E_RNA) where: Base-Base interactions energy: -388.161 where: short stacking energy: -137.485 Base-Backbone interact. energy: 0.077 local terms energy: -141.765433 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -42.371 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: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -575.509455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.509455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.675535 (E_RNA) where: Base-Base interactions energy: -412.730 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.630 local terms energy: -162.314921 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -505.570880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.570880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.377387 (E_RNA) where: Base-Base interactions energy: -370.845 where: short stacking energy: -133.726 Base-Backbone interact. energy: -0.525 local terms energy: -137.007468 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -469.250961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.250961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.811799 (E_RNA) where: Base-Base interactions energy: -338.075 where: short stacking energy: -123.707 Base-Backbone interact. energy: -1.917 local terms energy: -136.047085 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -495.327893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.327893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.368178 (E_RNA) where: Base-Base interactions energy: -360.899 where: short stacking energy: -128.816 Base-Backbone interact. energy: -0.247 local terms energy: -135.223039 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -38.683 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: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -478.042593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.042593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.661635 (E_RNA) where: Base-Base interactions energy: -350.980 where: short stacking energy: -129.979 Base-Backbone interact. energy: 0.520 local terms energy: -129.201301 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -37.220 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: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -401.749781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.749781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.043793 (E_RNA) where: Base-Base interactions energy: -293.541 where: short stacking energy: -103.561 Base-Backbone interact. energy: -0.343 local terms energy: -115.159464 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 7.294 (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: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -330.836824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.836824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.196034 (E_RNA) where: Base-Base interactions energy: -245.638 where: short stacking energy: -91.636 Base-Backbone interact. energy: 8.537 local terms energy: -103.500651 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 9.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -584.832787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.832787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101752 (E_RNA) where: Base-Base interactions energy: -421.689 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.042 local terms energy: -163.370242 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -576.819818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.819818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.171745 (E_RNA) where: Base-Base interactions energy: -419.335 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.003 local terms energy: -157.833634 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -51.393 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: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -572.138873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.138873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.155451 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -155.218 Base-Backbone interact. energy: 1.252 local terms energy: -165.257864 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -536.115279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.115279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.843678 (E_RNA) where: Base-Base interactions energy: -389.299 where: short stacking energy: -143.239 Base-Backbone interact. energy: 2.826 local terms energy: -150.371140 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -39.030 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -505.752783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.752783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.911854 (E_RNA) where: Base-Base interactions energy: -379.558 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.651 local terms energy: -129.703245 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -468.238580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.238580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.952104 (E_RNA) where: Base-Base interactions energy: -340.507 where: short stacking energy: -130.528 Base-Backbone interact. energy: -0.577 local terms energy: -131.879723 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -488.907662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.907662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.111508 (E_RNA) where: Base-Base interactions energy: -354.431 where: short stacking energy: -129.270 Base-Backbone interact. energy: -0.048 local terms energy: -136.632057 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -492.119215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.119215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.528751 (E_RNA) where: Base-Base interactions energy: -357.814 where: short stacking energy: -131.569 Base-Backbone interact. energy: 1.940 local terms energy: -137.654571 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -385.041513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.041513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.425578 (E_RNA) where: Base-Base interactions energy: -281.340 where: short stacking energy: -95.484 Base-Backbone interact. energy: 0.113 local terms energy: -111.245669 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -318.400576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.400576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.842640 (E_RNA) where: Base-Base interactions energy: -249.118 where: short stacking energy: -92.814 Base-Backbone interact. energy: 0.779 local terms energy: -82.921776 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 12.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -582.521279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.521279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653359 (E_RNA) where: Base-Base interactions energy: -424.995 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.012 local terms energy: -158.171531 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -584.391148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.391148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.797529 (E_RNA) where: Base-Base interactions energy: -420.249 where: short stacking energy: -164.989 Base-Backbone interact. energy: -0.002 local terms energy: -164.546553 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -51.921 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -566.494025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.494025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.686789 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.004 local terms energy: -145.913953 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -501.588992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.588992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.208448 (E_RNA) where: Base-Base interactions energy: -363.731 where: short stacking energy: -138.190 Base-Backbone interact. energy: -1.128 local terms energy: -141.349110 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -517.572767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.572767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.463688 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -138.088 Base-Backbone interact. energy: -1.193 local terms energy: -134.951661 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -521.682286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.682286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.306653 (E_RNA) where: Base-Base interactions energy: -379.835 where: short stacking energy: -141.617 Base-Backbone interact. energy: -0.626 local terms energy: -141.845676 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -41.169 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: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -463.828282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.828282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.644140 (E_RNA) where: Base-Base interactions energy: -332.254 where: short stacking energy: -128.389 Base-Backbone interact. energy: -0.689 local terms energy: -137.701006 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -36.865 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: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -498.204286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.204286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.443547 (E_RNA) where: Base-Base interactions energy: -367.207 where: short stacking energy: -135.011 Base-Backbone interact. energy: -1.044 local terms energy: -131.192960 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -389.911977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.911977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.428771 (E_RNA) where: Base-Base interactions energy: -281.643 where: short stacking energy: -112.177 Base-Backbone interact. energy: 0.050 local terms energy: -121.085591 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 11.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -368.116708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.116708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.404384 (E_RNA) where: Base-Base interactions energy: -267.124 where: short stacking energy: -95.775 Base-Backbone interact. energy: 5.460 local terms energy: -111.067775 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -583.931479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.317221 (E_RNA) where: Base-Base interactions energy: -428.558 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.156 local terms energy: -155.603257 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -572.152487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.152487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.403203 (E_RNA) where: Base-Base interactions energy: -417.518 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.050 local terms energy: -154.835084 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.725 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -575.332807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.332807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.443749 (E_RNA) where: Base-Base interactions energy: -414.104 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.123 local terms energy: -161.216621 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -515.266204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.266204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.461333 (E_RNA) where: Base-Base interactions energy: -377.595 where: short stacking energy: -133.870 Base-Backbone interact. energy: 0.050 local terms energy: -138.915916 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -38.620 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: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -526.702032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.702032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.903411 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.819 local terms energy: -143.551513 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -520.270884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.270884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.765052 (E_RNA) where: Base-Base interactions energy: -384.775 where: short stacking energy: -138.321 Base-Backbone interact. energy: 0.290 local terms energy: -136.280449 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -38.008 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: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -454.510222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.510222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.467899 (E_RNA) where: Base-Base interactions energy: -331.822 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.697 local terms energy: -125.949028 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 3.958 (S_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: 82 Temperature: 1.250000 Total energy: -489.934272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.934272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.733230 (E_RNA) where: Base-Base interactions energy: -373.396 where: short stacking energy: -132.494 Base-Backbone interact. energy: 4.814 local terms energy: -122.152148 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -359.717235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.717235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.812906 (E_RNA) where: Base-Base interactions energy: -262.854 where: short stacking energy: -85.912 Base-Backbone interact. energy: 0.412 local terms energy: -101.371470 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -381.705905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.705905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.477729 (E_RNA) where: Base-Base interactions energy: -298.524 where: short stacking energy: -103.061 Base-Backbone interact. energy: 3.076 local terms energy: -94.030395 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -585.251478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.251478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.659468 (E_RNA) where: Base-Base interactions energy: -414.522 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.788 local terms energy: -170.349979 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -47.313 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: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -584.904859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.904859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.357789 (E_RNA) where: Base-Base interactions energy: -417.203 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.001 local terms energy: -169.000757 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -572.802343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.802343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.001801 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.001 local terms energy: -155.971153 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -529.911593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.911593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.298566 (E_RNA) where: Base-Base interactions energy: -391.243 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.326 local terms energy: -138.729385 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -520.923882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.923882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.369469 (E_RNA) where: Base-Base interactions energy: -385.931 where: short stacking energy: -137.201 Base-Backbone interact. energy: -0.320 local terms energy: -135.119234 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -37.324 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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -515.678117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.678117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.658073 (E_RNA) where: Base-Base interactions energy: -382.617 where: short stacking energy: -139.753 Base-Backbone interact. energy: -1.613 local terms energy: -132.427934 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -38.581 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: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -432.296363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.296363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.152126 (E_RNA) where: Base-Base interactions energy: -333.533 where: short stacking energy: -117.062 Base-Backbone interact. energy: -0.907 local terms energy: -102.712040 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 4.856 (S_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: 83 Temperature: 1.250000 Total energy: -492.749474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.749474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.784872 (E_RNA) where: Base-Base interactions energy: -355.723 where: short stacking energy: -138.033 Base-Backbone interact. energy: 2.644 local terms energy: -140.706746 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -41.740 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: 83 Temperature: 1.300000 Total energy: -327.302040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.302040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.090771 (E_RNA) where: Base-Base interactions energy: -235.300 where: short stacking energy: -75.715 Base-Backbone interact. energy: -0.466 local terms energy: -102.325254 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 10.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -357.437320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.437320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.449288 (E_RNA) where: Base-Base interactions energy: -263.777 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.813 local terms energy: -97.859295 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -588.674003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.674003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.997801 (E_RNA) where: Base-Base interactions energy: -421.875 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.004 local terms energy: -167.118759 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -583.934229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.934229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.179113 (E_RNA) where: Base-Base interactions energy: -422.623 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.241 local terms energy: -161.315111 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -535.809387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.809387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.508803 (E_RNA) where: Base-Base interactions energy: -394.030 where: short stacking energy: -142.253 Base-Backbone interact. energy: 0.375 local terms energy: -142.854145 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -40.792 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: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -564.657741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.657741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.051529 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.041 local terms energy: -153.347680 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.245 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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -517.260821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.260821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.257056 (E_RNA) where: Base-Base interactions energy: -372.403 where: short stacking energy: -132.237 Base-Backbone interact. energy: -0.816 local terms energy: -146.037980 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -495.183946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.183946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.043718 (E_RNA) where: Base-Base interactions energy: -366.308 where: short stacking energy: -136.595 Base-Backbone interact. energy: 0.812 local terms energy: -131.548284 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -41.454 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: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -504.928852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.928852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.832339 (E_RNA) where: Base-Base interactions energy: -371.464 where: short stacking energy: -134.949 Base-Backbone interact. energy: 0.220 local terms energy: -134.588988 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -41.129 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: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -442.528977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.528977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.126013 (E_RNA) where: Base-Base interactions energy: -336.105 where: short stacking energy: -117.119 Base-Backbone interact. energy: -0.738 local terms energy: -121.627703 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 14.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -401.288127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.288127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.056918 (E_RNA) where: Base-Base interactions energy: -303.746 where: short stacking energy: -109.980 Base-Backbone interact. energy: 1.235 local terms energy: -106.106394 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -331.488388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.488388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.981929 (E_RNA) where: Base-Base interactions energy: -245.641 where: short stacking energy: -82.698 Base-Backbone interact. energy: 0.923 local terms energy: -97.264341 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 10.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -595.590744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.590744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.863489 (E_RNA) where: Base-Base interactions energy: -429.586 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.001 local terms energy: -166.705317 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -579.785068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.119684 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.122 local terms energy: -163.830278 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -538.494584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.494584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.864908 (E_RNA) where: Base-Base interactions energy: -385.185 where: short stacking energy: -149.523 Base-Backbone interact. energy: 1.564 local terms energy: -156.243893 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -42.815 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -560.884868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.884868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.297878 (E_RNA) where: Base-Base interactions energy: -404.065 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.122 local terms energy: -157.110146 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -527.397310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.397310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.077405 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -140.382 Base-Backbone interact. energy: -0.401 local terms energy: -142.249966 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -40.738 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: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -501.144068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.144068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.002008 (E_RNA) where: Base-Base interactions energy: -363.647 where: short stacking energy: -134.492 Base-Backbone interact. energy: -1.103 local terms energy: -137.251518 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -36.312 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: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -504.844257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.844257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.245614 (E_RNA) where: Base-Base interactions energy: -375.686 where: short stacking energy: -132.678 Base-Backbone interact. energy: -0.008 local terms energy: -129.552102 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -39.078 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: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -439.802307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.802307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.913968 (E_RNA) where: Base-Base interactions energy: -334.705 where: short stacking energy: -113.895 Base-Backbone interact. energy: 0.986 local terms energy: -108.194280 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -430.711966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.711966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.335553 (E_RNA) where: Base-Base interactions energy: -324.559 where: short stacking energy: -126.147 Base-Backbone interact. energy: -1.294 local terms energy: -113.482462 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 8.624 (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: 85 Temperature: 1.350000 Total energy: -331.298651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.298651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.993971 (E_RNA) where: Base-Base interactions energy: -252.232 where: short stacking energy: -75.847 Base-Backbone interact. energy: 2.005 local terms energy: -94.766929 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 13.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -586.217443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.217443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.659259 (E_RNA) where: Base-Base interactions energy: -419.422 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.001 local terms energy: -168.032254 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -582.409353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.409353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.748514 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.001 local terms energy: -161.057412 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -47.777 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: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -565.432035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.524127 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.003 local terms energy: -150.135873 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -529.990534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.990534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.465259 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -139.500 Base-Backbone interact. energy: -0.770 local terms energy: -136.389959 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -512.216138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.216138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.446574 (E_RNA) where: Base-Base interactions energy: -381.327 where: short stacking energy: -141.068 Base-Backbone interact. energy: 2.792 local terms energy: -134.912534 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -36.059 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: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -508.628141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.628141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.936104 (E_RNA) where: Base-Base interactions energy: -366.227 where: short stacking energy: -130.920 Base-Backbone interact. energy: 0.235 local terms energy: -142.943412 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -461.127811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.127811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.600225 (E_RNA) where: Base-Base interactions energy: -340.269 where: short stacking energy: -128.525 Base-Backbone interact. energy: 0.785 local terms energy: -125.116369 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -498.512172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.512172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.800884 (E_RNA) where: Base-Base interactions energy: -381.336 where: short stacking energy: -141.917 Base-Backbone interact. energy: 0.039 local terms energy: -117.504214 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -39.253 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: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -442.522668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.522668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.952047 (E_RNA) where: Base-Base interactions energy: -319.429 where: short stacking energy: -119.438 Base-Backbone interact. energy: -1.250 local terms energy: -132.273532 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 10.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -358.292321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.292321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.278288 (E_RNA) where: Base-Base interactions energy: -276.984 where: short stacking energy: -94.948 Base-Backbone interact. energy: 1.954 local terms energy: -94.248267 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 10.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -588.027079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.027079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.271287 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.238 local terms energy: -171.797224 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -50.391 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: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -581.063036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.063036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.332844 (E_RNA) where: Base-Base interactions energy: -415.728 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.002 local terms energy: -165.602682 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -50.775 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -580.892854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.892854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250051 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.001 local terms energy: -161.339837 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -526.807445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.807445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.488251 (E_RNA) where: Base-Base interactions energy: -383.180 where: short stacking energy: -137.407 Base-Backbone interact. energy: 0.427 local terms energy: -144.735703 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -509.255920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.255920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.131937 (E_RNA) where: Base-Base interactions energy: -372.716 where: short stacking energy: -140.146 Base-Backbone interact. energy: -1.422 local terms energy: -136.994199 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -514.228430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.228430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.106988 (E_RNA) where: Base-Base interactions energy: -393.360 where: short stacking energy: -146.728 Base-Backbone interact. energy: 1.041 local terms energy: -122.787947 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -451.866177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.866177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.959239 (E_RNA) where: Base-Base interactions energy: -332.413 where: short stacking energy: -118.106 Base-Backbone interact. energy: 8.435 local terms energy: -130.981070 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -440.585052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.585052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.391920 (E_RNA) where: Base-Base interactions energy: -327.088 where: short stacking energy: -115.650 Base-Backbone interact. energy: -0.249 local terms energy: -119.159046 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -506.419196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.419196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.468239 (E_RNA) where: Base-Base interactions energy: -374.487 where: short stacking energy: -133.599 Base-Backbone interact. energy: -0.009 local terms energy: -132.972438 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -396.541262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.541262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.478812 (E_RNA) where: Base-Base interactions energy: -289.248 where: short stacking energy: -97.232 Base-Backbone interact. energy: -0.265 local terms energy: -113.965695 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 6.938 (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: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -581.599293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.599293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.634492 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.239 local terms energy: -156.180558 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -574.656272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.656272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.827043 (E_RNA) where: Base-Base interactions energy: -420.159 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.697 local terms energy: -153.971124 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -573.890120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.890120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.225608 (E_RNA) where: Base-Base interactions energy: -412.166 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.001 local terms energy: -162.059033 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -538.521226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.521226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.930661 (E_RNA) where: Base-Base interactions energy: -390.675 where: short stacking energy: -141.440 Base-Backbone interact. energy: 0.819 local terms energy: -149.075100 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -522.808148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.808148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.554910 (E_RNA) where: Base-Base interactions energy: -390.370 where: short stacking energy: -141.774 Base-Backbone interact. energy: -1.096 local terms energy: -132.088113 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -39.298 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: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -499.328493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.328493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.101990 (E_RNA) where: Base-Base interactions energy: -370.551 where: short stacking energy: -134.799 Base-Backbone interact. energy: 1.252 local terms energy: -134.802632 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -456.454233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.454233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.066276 (E_RNA) where: Base-Base interactions energy: -338.213 where: short stacking energy: -120.866 Base-Backbone interact. energy: -0.492 local terms energy: -126.361261 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 8.612 (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: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -432.646113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.646113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.638629 (E_RNA) where: Base-Base interactions energy: -319.846 where: short stacking energy: -108.181 Base-Backbone interact. energy: 2.059 local terms energy: -117.497888 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -492.799193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.799193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.873914 (E_RNA) where: Base-Base interactions energy: -362.879 where: short stacking energy: -131.903 Base-Backbone interact. energy: 0.540 local terms energy: -132.016656 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -434.660191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.660191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.284095 (E_RNA) where: Base-Base interactions energy: -335.747 where: short stacking energy: -110.632 Base-Backbone interact. energy: -0.063 local terms energy: -107.473788 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -581.163959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.163959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.339613 (E_RNA) where: Base-Base interactions energy: -419.672 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.157 local terms energy: -161.510916 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.607 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: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -577.925258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.925258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.373401 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.004 local terms energy: -164.004514 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.475 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: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -581.568904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.568904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.679419 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.002 local terms energy: -163.246806 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -533.360947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.360947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.001528 (E_RNA) where: Base-Base interactions energy: -380.539 where: short stacking energy: -142.319 Base-Backbone interact. energy: -1.886 local terms energy: -154.576252 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -514.855774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.855774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.364315 (E_RNA) where: Base-Base interactions energy: -374.051 where: short stacking energy: -136.302 Base-Backbone interact. energy: 1.304 local terms energy: -144.617075 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -502.030260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.030260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.818282 (E_RNA) where: Base-Base interactions energy: -374.148 where: short stacking energy: -135.136 Base-Backbone interact. energy: 0.269 local terms energy: -128.938921 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -42.094 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: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -453.078800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.078800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.536907 (E_RNA) where: Base-Base interactions energy: -335.541 where: short stacking energy: -124.334 Base-Backbone interact. energy: -0.502 local terms energy: -123.315870 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -537.139783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.139783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.015759 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.149 local terms energy: -138.493727 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -50.172 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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -420.476761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.476761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.570463 (E_RNA) where: Base-Base interactions energy: -318.902 where: short stacking energy: -115.429 Base-Backbone interact. energy: 4.449 local terms energy: -109.400527 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -445.519526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.519526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.927266 (E_RNA) where: Base-Base interactions energy: -335.260 where: short stacking energy: -120.929 Base-Backbone interact. energy: 0.142 local terms energy: -111.809859 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -35.571 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: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -576.800381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.800381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.129463 (E_RNA) where: Base-Base interactions energy: -412.373 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.005 local terms energy: -164.751419 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -575.749977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351740 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.005 local terms energy: -153.782971 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -573.854627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.854627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.102297 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.010 local terms energy: -160.877045 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -532.080316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.080316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618231 (E_RNA) where: Base-Base interactions energy: -384.449 where: short stacking energy: -143.156 Base-Backbone interact. energy: -0.930 local terms energy: -147.239946 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -39.113 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: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -512.013020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.013020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.149700 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -142.727 Base-Backbone interact. energy: -2.142 local terms energy: -121.349576 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -514.349806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.349806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.058836 (E_RNA) where: Base-Base interactions energy: -377.040 where: short stacking energy: -137.814 Base-Backbone interact. energy: -0.612 local terms energy: -137.407637 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -40.255 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: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -545.744021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.744021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.350530 (E_RNA) where: Base-Base interactions energy: -387.043 where: short stacking energy: -147.097 Base-Backbone interact. energy: 0.604 local terms energy: -159.911821 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -438.128408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.128408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.061598 (E_RNA) where: Base-Base interactions energy: -317.455 where: short stacking energy: -114.854 Base-Backbone interact. energy: 2.892 local terms energy: -129.498999 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -472.951414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.951414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.670505 (E_RNA) where: Base-Base interactions energy: -348.316 where: short stacking energy: -122.352 Base-Backbone interact. energy: -0.499 local terms energy: -125.855411 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -34.393 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: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -408.534053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.534053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.304721 (E_RNA) where: Base-Base interactions energy: -308.741 where: short stacking energy: -113.081 Base-Backbone interact. energy: -0.829 local terms energy: -104.517523 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -583.273509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.273509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.697737 (E_RNA) where: Base-Base interactions energy: -418.775 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.000 local terms energy: -164.922379 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -49.972 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: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -576.458876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.458876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.675375 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.001 local terms energy: -155.061162 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.569 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: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -571.784272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.784272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918594 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.126 local terms energy: -157.870130 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -49.223 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: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -534.892755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.892755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.257238 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -146.431 Base-Backbone interact. energy: -0.325 local terms energy: -145.749029 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 4.364 (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: 91 Temperature: 1.100000 Total energy: -533.530302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.530302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.468347 (E_RNA) where: Base-Base interactions energy: -394.390 where: short stacking energy: -153.147 Base-Backbone interact. energy: -0.160 local terms energy: -139.918078 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -545.758215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.758215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.998282 (E_RNA) where: Base-Base interactions energy: -402.259 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.005 local terms energy: -143.734830 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -488.162132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.162132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.622216 (E_RNA) where: Base-Base interactions energy: -352.914 where: short stacking energy: -124.421 Base-Backbone interact. energy: -1.071 local terms energy: -135.636610 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -37.706 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: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -483.090842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.090842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.116048 (E_RNA) where: Base-Base interactions energy: -364.178 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.123 local terms energy: -122.815221 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -431.096245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.096245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.813749 (E_RNA) where: Base-Base interactions energy: -307.646 where: short stacking energy: -109.273 Base-Backbone interact. energy: -1.700 local terms energy: -129.467776 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -399.018392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.018392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.423420 (E_RNA) where: Base-Base interactions energy: -292.377 where: short stacking energy: -96.017 Base-Backbone interact. energy: -0.479 local terms energy: -111.819667 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -588.080765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.080765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.379555 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.001 local terms energy: -171.469460 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -52.220 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: 92 Temperature: 0.950000 Total energy: -569.687245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.687245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.981812 (E_RNA) where: Base-Base interactions energy: -412.107 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.165 local terms energy: -157.709335 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -49.319 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -573.432257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.432257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.695667 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.001 local terms energy: -161.206003 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.363 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: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -512.496493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.496493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.630875 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -137.384 Base-Backbone interact. energy: -0.666 local terms energy: -139.992792 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -556.272115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.272115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.865851 (E_RNA) where: Base-Base interactions energy: -414.748 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.088 local terms energy: -142.029394 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -47.399 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: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -505.757209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.757209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.256807 (E_RNA) where: Base-Base interactions energy: -372.542 where: short stacking energy: -134.324 Base-Backbone interact. energy: 0.037 local terms energy: -134.751720 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -488.761722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.761722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.396950 (E_RNA) where: Base-Base interactions energy: -361.048 where: short stacking energy: -134.385 Base-Backbone interact. energy: 1.637 local terms energy: -130.985857 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -36.231 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -492.594817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.594817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.455844 (E_RNA) where: Base-Base interactions energy: -362.426 where: short stacking energy: -133.089 Base-Backbone interact. energy: 2.131 local terms energy: -136.561374 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -402.760532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.760532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.454237 (E_RNA) where: Base-Base interactions energy: -299.054 where: short stacking energy: -108.739 Base-Backbone interact. energy: -0.860 local terms energy: -113.201814 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -429.780641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.780641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.099712 (E_RNA) where: Base-Base interactions energy: -316.561 where: short stacking energy: -116.331 Base-Backbone interact. energy: 0.395 local terms energy: -121.933724 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 8.319 (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: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -587.783866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.783866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.316613 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.002 local terms energy: -173.345143 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -575.705549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.705549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.156768 (E_RNA) where: Base-Base interactions energy: -412.521 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.046 local terms energy: -163.590358 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.637 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: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -575.021317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.021317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251877 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.001 local terms energy: -157.991294 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -52.028 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: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -564.416582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.416582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.687388 (E_RNA) where: Base-Base interactions energy: -412.966 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.001 local terms energy: -151.720561 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -50.660 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: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -517.308683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.308683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.038241 (E_RNA) where: Base-Base interactions energy: -379.251 where: short stacking energy: -140.683 Base-Backbone interact. energy: -0.071 local terms energy: -142.716779 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -38.647 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: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -505.144804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.144804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.033359 (E_RNA) where: Base-Base interactions energy: -373.404 where: short stacking energy: -136.720 Base-Backbone interact. energy: 1.315 local terms energy: -138.945003 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 5.889 (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: 93 Temperature: 1.200000 Total energy: -489.375434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.375434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.962298 (E_RNA) where: Base-Base interactions energy: -358.078 where: short stacking energy: -133.792 Base-Backbone interact. energy: -0.707 local terms energy: -132.177429 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -37.019 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: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -487.365268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.365268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.317464 (E_RNA) where: Base-Base interactions energy: -356.455 where: short stacking energy: -123.705 Base-Backbone interact. energy: -1.261 local terms energy: -130.601154 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -37.160 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: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -423.954087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.954087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.770599 (E_RNA) where: Base-Base interactions energy: -316.974 where: short stacking energy: -113.224 Base-Backbone interact. energy: 1.097 local terms energy: -113.893532 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 5.817 (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: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -429.547536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.547536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.958735 (E_RNA) where: Base-Base interactions energy: -317.503 where: short stacking energy: -115.147 Base-Backbone interact. energy: -0.885 local terms energy: -117.852301 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -579.215594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.215594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.857529 (E_RNA) where: Base-Base interactions energy: -414.072 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.006 local terms energy: -165.779195 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -51.442 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: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -583.499947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.499947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.916749 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.157 local terms energy: -168.856110 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -50.384 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -578.378170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.900734 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.402 local terms energy: -164.959969 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -51.065 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: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -564.897051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270998 (E_RNA) where: Base-Base interactions energy: -416.067 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.561 local terms energy: -148.642616 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -49.652 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: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -509.987342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.987342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.042290 (E_RNA) where: Base-Base interactions energy: -382.552 where: short stacking energy: -130.993 Base-Backbone interact. energy: 4.764 local terms energy: -133.254438 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -502.900885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.900885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.810994 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.652 local terms energy: -135.309960 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -38.709 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: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -511.527777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.527777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.140365 (E_RNA) where: Base-Base interactions energy: -379.317 where: short stacking energy: -135.999 Base-Backbone interact. energy: -0.523 local terms energy: -132.300274 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -491.583869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.583869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.185491 (E_RNA) where: Base-Base interactions energy: -362.955 where: short stacking energy: -133.954 Base-Backbone interact. energy: 2.374 local terms energy: -133.605051 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -38.655 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: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -431.458044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.458044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.436006 (E_RNA) where: Base-Base interactions energy: -312.597 where: short stacking energy: -113.942 Base-Backbone interact. energy: -1.864 local terms energy: -125.975115 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 8.978 (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: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -458.774431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.774431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.881190 (E_RNA) where: Base-Base interactions energy: -337.765 where: short stacking energy: -126.352 Base-Backbone interact. energy: -1.225 local terms energy: -123.891830 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -588.938459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.370687 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.238 local terms energy: -166.663745 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -49.904 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: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -585.101610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.101610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.175769 (E_RNA) where: Base-Base interactions energy: -420.066 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.241 local terms energy: -164.868665 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -567.170691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.170691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618091 (E_RNA) where: Base-Base interactions energy: -406.101 where: short stacking energy: -155.308 Base-Backbone interact. energy: -0.576 local terms energy: -160.940782 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -48.389 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: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -572.060921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.060921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.304314 (E_RNA) where: Base-Base interactions energy: -414.287 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.001 local terms energy: -158.015914 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.482 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: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -518.577925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.577925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.952736 (E_RNA) where: Base-Base interactions energy: -390.367 where: short stacking energy: -140.752 Base-Backbone interact. energy: -0.706 local terms energy: -127.879502 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -36.048 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: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -506.715187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.715187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.180109 (E_RNA) where: Base-Base interactions energy: -374.158 where: short stacking energy: -132.918 Base-Backbone interact. energy: 1.187 local terms energy: -134.209288 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -490.600526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.600526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.813736 (E_RNA) where: Base-Base interactions energy: -353.585 where: short stacking energy: -125.315 Base-Backbone interact. energy: -0.179 local terms energy: -142.049963 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -491.953500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.953500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.372545 (E_RNA) where: Base-Base interactions energy: -357.617 where: short stacking energy: -137.348 Base-Backbone interact. energy: 0.085 local terms energy: -137.840112 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -39.846 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: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -429.159755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.159755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.864403 (E_RNA) where: Base-Base interactions energy: -321.765 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.842 local terms energy: -122.946236 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 15.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -458.573938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.573938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.524158 (E_RNA) where: Base-Base interactions energy: -340.681 where: short stacking energy: -127.405 Base-Backbone interact. energy: -1.192 local terms energy: -118.650659 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -596.330829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.330829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.689816 (E_RNA) where: Base-Base interactions energy: -423.498 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.122 local terms energy: -173.069163 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -574.045530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.045530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.280361 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.003 local terms energy: -151.845251 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -568.065190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.065190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.412301 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.005 local terms energy: -152.386904 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -53.168 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: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -556.404647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.404647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.859583 (E_RNA) where: Base-Base interactions energy: -408.823 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.215 local terms energy: -147.821745 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -512.377904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.377904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.899257 (E_RNA) where: Base-Base interactions energy: -375.043 where: short stacking energy: -131.648 Base-Backbone interact. energy: 0.705 local terms energy: -138.561221 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -512.885478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.885478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.249773 (E_RNA) where: Base-Base interactions energy: -373.705 where: short stacking energy: -137.357 Base-Backbone interact. energy: 2.370 local terms energy: -146.914569 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -42.267 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -499.805787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.805787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.272632 (E_RNA) where: Base-Base interactions energy: -368.625 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.042 local terms energy: -132.606198 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -469.123798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.123798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.482192 (E_RNA) where: Base-Base interactions energy: -357.588 where: short stacking energy: -128.964 Base-Backbone interact. energy: -0.125 local terms energy: -112.769113 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -463.794192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.794192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.698802 (E_RNA) where: Base-Base interactions energy: -346.129 where: short stacking energy: -124.095 Base-Backbone interact. energy: -0.146 local terms energy: -121.424688 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -425.481304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.481304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.530559 (E_RNA) where: Base-Base interactions energy: -322.287 where: short stacking energy: -119.869 Base-Backbone interact. energy: -1.891 local terms energy: -112.102569 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -592.261405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.261405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.516868 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.182 local terms energy: -173.262600 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -574.231399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.231399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.641451 (E_RNA) where: Base-Base interactions energy: -416.767 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.004 local terms energy: -157.870265 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -575.160530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.160530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.443743 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.043 local terms energy: -155.525355 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -522.113007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.113007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.860518 (E_RNA) where: Base-Base interactions energy: -382.959 where: short stacking energy: -142.580 Base-Backbone interact. energy: -1.319 local terms energy: -138.582277 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -35.771 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: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -541.823096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.823096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.934123 (E_RNA) where: Base-Base interactions energy: -398.325 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.052 local terms energy: -146.743440 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -507.903586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.903586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.803381 (E_RNA) where: Base-Base interactions energy: -378.707 where: short stacking energy: -136.721 Base-Backbone interact. energy: -1.834 local terms energy: -128.263002 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -33.902 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: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -500.011123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.011123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.655729 (E_RNA) where: Base-Base interactions energy: -361.949 where: short stacking energy: -132.907 Base-Backbone interact. energy: -0.162 local terms energy: -140.544393 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -478.418687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.418687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.469595 (E_RNA) where: Base-Base interactions energy: -359.938 where: short stacking energy: -128.357 Base-Backbone interact. energy: -0.189 local terms energy: -120.342571 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -463.953541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.953541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.033160 (E_RNA) where: Base-Base interactions energy: -359.155 where: short stacking energy: -138.662 Base-Backbone interact. energy: -0.088 local terms energy: -105.789679 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -35.275 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: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -423.159798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.159798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.316482 (E_RNA) where: Base-Base interactions energy: -314.537 where: short stacking energy: -120.965 Base-Backbone interact. energy: -0.152 local terms energy: -118.627842 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 10.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -593.899699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.899699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.100138 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.587 local terms energy: -168.370874 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -590.829098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.829098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.136868 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.001 local terms energy: -159.566008 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.509 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: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -567.539864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.539864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.193290 (E_RNA) where: Base-Base interactions energy: -413.509 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.579 local terms energy: -154.105349 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -49.133 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -533.528232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.528232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.235644 (E_RNA) where: Base-Base interactions energy: -391.256 where: short stacking energy: -143.201 Base-Backbone interact. energy: 2.286 local terms energy: -145.265636 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -37.544 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: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -553.234945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.234945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.610224 (E_RNA) where: Base-Base interactions energy: -405.764 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.046 local terms energy: -147.800392 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -49.010 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: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -514.676295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.676295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.267686 (E_RNA) where: Base-Base interactions energy: -376.391 where: short stacking energy: -137.086 Base-Backbone interact. energy: 0.782 local terms energy: -139.658760 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -506.411420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.411420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.778909 (E_RNA) where: Base-Base interactions energy: -371.066 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.298 local terms energy: -136.415331 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -490.581284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.581284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.989889 (E_RNA) where: Base-Base interactions energy: -353.176 where: short stacking energy: -119.591 Base-Backbone interact. energy: -0.047 local terms energy: -138.767314 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -438.145182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.145182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.149012 (E_RNA) where: Base-Base interactions energy: -344.132 where: short stacking energy: -112.801 Base-Backbone interact. energy: -0.586 local terms energy: -96.453559 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -473.065967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.065967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.205945 (E_RNA) where: Base-Base interactions energy: -354.075 where: short stacking energy: -124.619 Base-Backbone interact. energy: -0.563 local terms energy: -121.568240 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -38.834 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: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -584.031010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.031010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.186166 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.007 local terms energy: -164.011034 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -576.344791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.344791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.443636 (E_RNA) where: Base-Base interactions energy: -412.007 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.003 local terms energy: -164.434217 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -580.166960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.166960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.576280 (E_RNA) where: Base-Base interactions energy: -419.014 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.000 local terms energy: -161.562202 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -554.523627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.523627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.971162 (E_RNA) where: Base-Base interactions energy: -404.423 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.002 local terms energy: -150.545801 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -46.150 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: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -512.055840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.055840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.850231 (E_RNA) where: Base-Base interactions energy: -370.971 where: short stacking energy: -135.723 Base-Backbone interact. energy: -0.735 local terms energy: -141.144025 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -507.238702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.238702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.917239 (E_RNA) where: Base-Base interactions energy: -366.852 where: short stacking energy: -134.242 Base-Backbone interact. energy: -0.064 local terms energy: -141.001201 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -504.015777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.015777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.751016 (E_RNA) where: Base-Base interactions energy: -370.566 where: short stacking energy: -135.144 Base-Backbone interact. energy: -1.279 local terms energy: -133.905780 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -38.776 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -454.074246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.074246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.027864 (E_RNA) where: Base-Base interactions energy: -322.630 where: short stacking energy: -124.265 Base-Backbone interact. energy: -0.700 local terms energy: -139.697468 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 8.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -486.651174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.651174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.332406 (E_RNA) where: Base-Base interactions energy: -371.332 where: short stacking energy: -137.739 Base-Backbone interact. energy: -0.308 local terms energy: -116.692913 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -472.332743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.332743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.956042 (E_RNA) where: Base-Base interactions energy: -337.447 where: short stacking energy: -122.488 Base-Backbone interact. energy: -0.958 local terms energy: -138.551439 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 4.623 (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: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -589.187268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.187268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.520997 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.002 local terms energy: -160.749590 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.416 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -576.511847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.511847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.032196 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.005 local terms energy: -157.660842 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.167 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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -586.160659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.160659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.329051 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.006 local terms energy: -170.630403 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -53.001 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -554.891836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.891836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.171629 (E_RNA) where: Base-Base interactions energy: -402.112 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.003 local terms energy: -153.056080 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -511.686292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.686292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.540216 (E_RNA) where: Base-Base interactions energy: -383.869 where: short stacking energy: -139.719 Base-Backbone interact. energy: 0.139 local terms energy: -128.810202 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -495.969824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.969824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.202035 (E_RNA) where: Base-Base interactions energy: -356.705 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.440 local terms energy: -144.056303 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -506.460501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.460501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.160447 (E_RNA) where: Base-Base interactions energy: -375.128 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.642 local terms energy: -132.390105 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -39.599 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: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -452.965186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.965186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.037786 (E_RNA) where: Base-Base interactions energy: -332.703 where: short stacking energy: -115.881 Base-Backbone interact. energy: -1.334 local terms energy: -130.000910 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 11.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -446.298232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.298232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.038877 (E_RNA) where: Base-Base interactions energy: -322.904 where: short stacking energy: -115.396 Base-Backbone interact. energy: -0.538 local terms energy: -127.597200 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -478.371932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.371932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.684556 (E_RNA) where: Base-Base interactions energy: -363.474 where: short stacking energy: -126.196 Base-Backbone interact. energy: -0.898 local terms energy: -115.312274 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -585.002253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.002253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.117948 (E_RNA) where: Base-Base interactions energy: -421.008 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.003 local terms energy: -164.107484 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -586.715922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.715922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.856095 (E_RNA) where: Base-Base interactions energy: -427.690 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.001 local terms energy: -159.164866 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -564.866608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.866608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.323511 (E_RNA) where: Base-Base interactions energy: -416.112 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.002 local terms energy: -149.209522 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -48.979 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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -560.757058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.757058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.012857 (E_RNA) where: Base-Base interactions energy: -408.226 where: short stacking energy: -160.007 Base-Backbone interact. energy: -0.001 local terms energy: -152.786087 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -507.340124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.340124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.039975 (E_RNA) where: Base-Base interactions energy: -372.895 where: short stacking energy: -134.862 Base-Backbone interact. energy: -0.446 local terms energy: -136.699007 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -38.171 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: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -527.704826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.704826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.213237 (E_RNA) where: Base-Base interactions energy: -388.581 where: short stacking energy: -139.753 Base-Backbone interact. energy: -1.792 local terms energy: -137.840787 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -39.715 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: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -503.224756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.224756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.665166 (E_RNA) where: Base-Base interactions energy: -371.399 where: short stacking energy: -138.088 Base-Backbone interact. energy: 0.632 local terms energy: -135.898517 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -450.653069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.653069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.654763 (E_RNA) where: Base-Base interactions energy: -330.460 where: short stacking energy: -123.352 Base-Backbone interact. energy: 0.188 local terms energy: -128.710645 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -467.957982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.957982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.572009 (E_RNA) where: Base-Base interactions energy: -345.903 where: short stacking energy: -126.994 Base-Backbone interact. energy: -0.126 local terms energy: -125.542994 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -476.775542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.775542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.313193 (E_RNA) where: Base-Base interactions energy: -356.314 where: short stacking energy: -131.878 Base-Backbone interact. energy: 4.600 local terms energy: -129.599179 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -36.437 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: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -587.068391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.068391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.340969 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.630 local terms energy: -165.455721 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -583.245082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.245082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.427122 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.041 local terms energy: -158.998500 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -562.557435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.557435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.041133 (E_RNA) where: Base-Base interactions energy: -407.117 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.001 local terms energy: -155.922799 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -543.982866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.982866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.699073 (E_RNA) where: Base-Base interactions energy: -400.919 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.259 local terms energy: -143.521520 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -527.483828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.483828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.796768 (E_RNA) where: Base-Base interactions energy: -396.791 where: short stacking energy: -145.918 Base-Backbone interact. energy: 0.937 local terms energy: -131.942778 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -38.505 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: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -506.682019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.682019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.826357 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -137.564 Base-Backbone interact. energy: 0.333 local terms energy: -131.986854 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -484.332569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.332569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.305435 (E_RNA) where: Base-Base interactions energy: -369.019 where: short stacking energy: -136.208 Base-Backbone interact. energy: 0.131 local terms energy: -118.417719 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -38.547 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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -468.951540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.951540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.694747 (E_RNA) where: Base-Base interactions energy: -341.904 where: short stacking energy: -123.994 Base-Backbone interact. energy: -0.615 local terms energy: -133.175979 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 6.743 (S_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: 102 Temperature: 1.300000 Total energy: -487.252999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.252999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.950818 (E_RNA) where: Base-Base interactions energy: -360.834 where: short stacking energy: -135.468 Base-Backbone interact. energy: 2.672 local terms energy: -133.788975 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -450.621428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.621428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.828371 (E_RNA) where: Base-Base interactions energy: -348.484 where: short stacking energy: -128.546 Base-Backbone interact. energy: -0.161 local terms energy: -105.182665 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -582.569703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.569703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.008979 (E_RNA) where: Base-Base interactions energy: -410.367 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.001 local terms energy: -172.641338 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.997 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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -573.052969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.052969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.758234 (E_RNA) where: Base-Base interactions energy: -411.789 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.001 local terms energy: -161.968629 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -568.698792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.154923 (E_RNA) where: Base-Base interactions energy: -410.510 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.174 local terms energy: -158.470216 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -47.225 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: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -554.184283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.184283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.617187 (E_RNA) where: Base-Base interactions energy: -400.106 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.002 local terms energy: -155.236118 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -511.179948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.179948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.581848 (E_RNA) where: Base-Base interactions energy: -371.534 where: short stacking energy: -136.551 Base-Backbone interact. energy: -0.482 local terms energy: -143.566198 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -498.474635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.474635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.302426 (E_RNA) where: Base-Base interactions energy: -375.541 where: short stacking energy: -140.823 Base-Backbone interact. energy: 1.626 local terms energy: -131.387718 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -494.838881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.838881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.373648 (E_RNA) where: Base-Base interactions energy: -354.450 where: short stacking energy: -124.637 Base-Backbone interact. energy: 0.411 local terms energy: -143.334920 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -487.101603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.101603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.118575 (E_RNA) where: Base-Base interactions energy: -343.155 where: short stacking energy: -126.671 Base-Backbone interact. energy: 0.881 local terms energy: -146.844081 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -445.698269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.698269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.630959 (E_RNA) where: Base-Base interactions energy: -326.424 where: short stacking energy: -119.234 Base-Backbone interact. energy: -0.913 local terms energy: -127.294326 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 8.933 (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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -469.027876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.027876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.037559 (E_RNA) where: Base-Base interactions energy: -349.809 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.332 local terms energy: -119.896902 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -578.651487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.651487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.850402 (E_RNA) where: Base-Base interactions energy: -415.473 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.005 local terms energy: -163.372142 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -573.842758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.842758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.933289 (E_RNA) where: Base-Base interactions energy: -417.911 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.002 local terms energy: -156.020504 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -565.907477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.907477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.434711 (E_RNA) where: Base-Base interactions energy: -414.753 where: short stacking energy: -159.977 Base-Backbone interact. energy: 1.361 local terms energy: -153.041783 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -569.816511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.816511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.380964 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -159.486 Base-Backbone interact. energy: -0.001 local terms energy: -154.076700 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -51.517 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -517.679739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.679739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.231095 (E_RNA) where: Base-Base interactions energy: -378.916 where: short stacking energy: -139.287 Base-Backbone interact. energy: 1.783 local terms energy: -141.097715 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -504.122074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.122074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.331088 (E_RNA) where: Base-Base interactions energy: -364.682 where: short stacking energy: -133.528 Base-Backbone interact. energy: -0.311 local terms energy: -139.337422 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -493.514770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.514770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.345167 (E_RNA) where: Base-Base interactions energy: -353.373 where: short stacking energy: -132.404 Base-Backbone interact. energy: 0.918 local terms energy: -141.889785 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -479.385752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.385752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.465345 (E_RNA) where: Base-Base interactions energy: -353.229 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.442 local terms energy: -127.793637 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -461.032364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.032364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.882530 (E_RNA) where: Base-Base interactions energy: -351.411 where: short stacking energy: -132.587 Base-Backbone interact. energy: 1.206 local terms energy: -112.677724 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -412.559060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.559060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.524725 (E_RNA) where: Base-Base interactions energy: -303.376 where: short stacking energy: -105.370 Base-Backbone interact. energy: -1.094 local terms energy: -118.054272 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 9.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -589.094670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.094670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.711085 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -163.789 Base-Backbone interact. energy: -0.001 local terms energy: -166.794673 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -578.566026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.566026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705428 (E_RNA) where: Base-Base interactions energy: -422.150 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.189 local terms energy: -156.366179 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -47.828 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: 105 Temperature: 1.000000 Total energy: -561.098855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.098855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.257171 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.001 local terms energy: -156.475794 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -569.209048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.209048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294296 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.281 local terms energy: -155.697205 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -527.420770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.420770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.784281 (E_RNA) where: Base-Base interactions energy: -396.766 where: short stacking energy: -144.642 Base-Backbone interact. energy: 0.347 local terms energy: -131.365058 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -39.200 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: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -520.429859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.429859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.416449 (E_RNA) where: Base-Base interactions energy: -383.618 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.735 local terms energy: -141.063554 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -493.551923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.551923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.288042 (E_RNA) where: Base-Base interactions energy: -367.415 where: short stacking energy: -126.478 Base-Backbone interact. energy: -0.086 local terms energy: -127.786697 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -481.106432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.106432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.624283 (E_RNA) where: Base-Base interactions energy: -351.308 where: short stacking energy: -131.006 Base-Backbone interact. energy: 1.702 local terms energy: -135.017766 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -36.309 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: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -408.730415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.730415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.187603 (E_RNA) where: Base-Base interactions energy: -318.484 where: short stacking energy: -109.232 Base-Backbone interact. energy: 4.779 local terms energy: -97.482353 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -411.752454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.752454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.895384 (E_RNA) where: Base-Base interactions energy: -303.429 where: short stacking energy: -116.217 Base-Backbone interact. energy: -0.093 local terms energy: -118.373172 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 10.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -582.098092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.098092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.604067 (E_RNA) where: Base-Base interactions energy: -428.733 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.169 local terms energy: -153.702363 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -49.525 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: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -581.460137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.460137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.771595 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.001 local terms energy: -155.250757 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -48.846 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -581.751809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.751809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.287500 (E_RNA) where: Base-Base interactions energy: -415.678 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.001 local terms energy: -166.608628 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -564.676878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.152397 (E_RNA) where: Base-Base interactions energy: -412.761 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.241 local terms energy: -152.149735 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -50.047 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: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -509.991672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.991672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.197568 (E_RNA) where: Base-Base interactions energy: -372.127 where: short stacking energy: -139.479 Base-Backbone interact. energy: -0.906 local terms energy: -141.164955 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 4.206 (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: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -502.733417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.733417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.148218 (E_RNA) where: Base-Base interactions energy: -381.005 where: short stacking energy: -133.931 Base-Backbone interact. energy: -1.513 local terms energy: -121.629953 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -38.188 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: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -492.781642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.781642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.955458 (E_RNA) where: Base-Base interactions energy: -362.427 where: short stacking energy: -128.664 Base-Backbone interact. energy: -0.976 local terms energy: -131.551811 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -484.328634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.328634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.512463 (E_RNA) where: Base-Base interactions energy: -357.573 where: short stacking energy: -132.230 Base-Backbone interact. energy: -0.254 local terms energy: -128.725580 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -410.460680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.460680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.657491 (E_RNA) where: Base-Base interactions energy: -316.660 where: short stacking energy: -110.872 Base-Backbone interact. energy: 2.094 local terms energy: -103.091539 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -419.497874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.497874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.458619 (E_RNA) where: Base-Base interactions energy: -312.880 where: short stacking energy: -101.496 Base-Backbone interact. energy: -0.200 local terms energy: -108.379135 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -582.080085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.080085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813983 (E_RNA) where: Base-Base interactions energy: -424.957 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.002 local terms energy: -157.855285 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -587.173543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.173543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.924144 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.042 local terms energy: -172.875390 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -50.990 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: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -578.087315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.087315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.345184 (E_RNA) where: Base-Base interactions energy: -419.127 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.042 local terms energy: -159.176039 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -48.098 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: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -562.056951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.056951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.132300 (E_RNA) where: Base-Base interactions energy: -411.241 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.597 local terms energy: -150.294324 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -497.672519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.672519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.694860 (E_RNA) where: Base-Base interactions energy: -364.876 where: short stacking energy: -137.192 Base-Backbone interact. energy: -0.909 local terms energy: -138.909553 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -503.070205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.070205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.315090 (E_RNA) where: Base-Base interactions energy: -366.848 where: short stacking energy: -134.648 Base-Backbone interact. energy: -1.208 local terms energy: -136.259225 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -509.069197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.069197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.350910 (E_RNA) where: Base-Base interactions energy: -373.586 where: short stacking energy: -134.651 Base-Backbone interact. energy: 1.062 local terms energy: -138.826443 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -483.950106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.950106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.096345 (E_RNA) where: Base-Base interactions energy: -359.144 where: short stacking energy: -135.300 Base-Backbone interact. energy: 0.677 local terms energy: -127.807171 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -419.353310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.353310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.058135 (E_RNA) where: Base-Base interactions energy: -299.506 where: short stacking energy: -117.434 Base-Backbone interact. energy: -0.990 local terms energy: -124.561745 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -445.757088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.757088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.662973 (E_RNA) where: Base-Base interactions energy: -330.605 where: short stacking energy: -117.527 Base-Backbone interact. energy: -0.217 local terms energy: -116.840392 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -585.004978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.004978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.185462 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.000 local terms energy: -169.868691 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -576.561001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.561001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.849141 (E_RNA) where: Base-Base interactions energy: -406.823 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.045 local terms energy: -169.981670 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -51.479 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -566.485168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.485168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.673646 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.158 local terms energy: -155.330255 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -568.682485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.682485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.754098 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.001 local terms energy: -149.914160 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -523.586261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.586261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.596588 (E_RNA) where: Base-Base interactions energy: -387.300 where: short stacking energy: -147.389 Base-Backbone interact. energy: 0.191 local terms energy: -139.487836 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -505.434332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.434332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.100846 (E_RNA) where: Base-Base interactions energy: -366.014 where: short stacking energy: -131.202 Base-Backbone interact. energy: -1.461 local terms energy: -140.625432 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -498.265958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.265958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.247783 (E_RNA) where: Base-Base interactions energy: -365.940 where: short stacking energy: -133.239 Base-Backbone interact. energy: -0.061 local terms energy: -134.246788 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -469.606917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.606917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.595507 (E_RNA) where: Base-Base interactions energy: -355.465 where: short stacking energy: -126.315 Base-Backbone interact. energy: 0.743 local terms energy: -117.873865 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -462.841993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.841993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.358486 (E_RNA) where: Base-Base interactions energy: -336.092 where: short stacking energy: -121.838 Base-Backbone interact. energy: 1.141 local terms energy: -131.407536 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -424.809538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.809538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.742011 (E_RNA) where: Base-Base interactions energy: -312.834 where: short stacking energy: -112.812 Base-Backbone interact. energy: -0.124 local terms energy: -118.783930 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -588.375680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.375680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565988 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.001 local terms energy: -167.933961 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -48.468 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -578.816681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.816681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.944129 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.002 local terms energy: -151.759817 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -570.995787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.995787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.587760 (E_RNA) where: Base-Base interactions energy: -408.950 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.003 local terms energy: -162.634456 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -566.075618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.075618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.458189 (E_RNA) where: Base-Base interactions energy: -409.929 where: short stacking energy: -152.479 Base-Backbone interact. energy: -0.002 local terms energy: -156.527740 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -516.019515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.019515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.295970 (E_RNA) where: Base-Base interactions energy: -378.559 where: short stacking energy: -137.045 Base-Backbone interact. energy: 0.416 local terms energy: -139.153258 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -38.019 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: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -508.188995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.188995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.898198 (E_RNA) where: Base-Base interactions energy: -385.655 where: short stacking energy: -140.100 Base-Backbone interact. energy: 1.499 local terms energy: -126.742014 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -504.088764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.088764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.648771 (E_RNA) where: Base-Base interactions energy: -373.158 where: short stacking energy: -136.821 Base-Backbone interact. energy: 4.663 local terms energy: -138.153402 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -477.136751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.136751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.615314 (E_RNA) where: Base-Base interactions energy: -370.486 where: short stacking energy: -139.638 Base-Backbone interact. energy: 3.205 local terms energy: -113.334657 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -462.038418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.038418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.695414 (E_RNA) where: Base-Base interactions energy: -342.388 where: short stacking energy: -123.514 Base-Backbone interact. energy: 0.060 local terms energy: -121.366613 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -414.958883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.958883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.101825 (E_RNA) where: Base-Base interactions energy: -303.071 where: short stacking energy: -115.316 Base-Backbone interact. energy: -1.445 local terms energy: -119.585784 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -573.765095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.765095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.136781 (E_RNA) where: Base-Base interactions energy: -418.767 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.124 local terms energy: -155.245261 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -583.086889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.086889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.293486 (E_RNA) where: Base-Base interactions energy: -417.939 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.013 local terms energy: -165.340802 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.755 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -581.448539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.448539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.821428 (E_RNA) where: Base-Base interactions energy: -412.569 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.157 local terms energy: -169.095921 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -50.512 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: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -560.305262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.305262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846321 (E_RNA) where: Base-Base interactions energy: -407.612 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.002 local terms energy: -153.411875 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -509.876569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.876569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.249326 (E_RNA) where: Base-Base interactions energy: -371.716 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.544 local terms energy: -140.989748 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -40.379 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -497.944077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.944077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.919344 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -130.684 Base-Backbone interact. energy: 0.625 local terms energy: -129.720097 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -473.669219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.669219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.394123 (E_RNA) where: Base-Base interactions energy: -355.920 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.916 local terms energy: -119.558715 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 2.725 (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: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -495.025456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.025456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.760297 (E_RNA) where: Base-Base interactions energy: -362.858 where: short stacking energy: -129.863 Base-Backbone interact. energy: 2.655 local terms energy: -137.937844 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -474.295403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.295403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.405536 (E_RNA) where: Base-Base interactions energy: -355.384 where: short stacking energy: -132.334 Base-Backbone interact. energy: 2.312 local terms energy: -123.333880 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -34.103 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: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -431.338042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.338042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.253477 (E_RNA) where: Base-Base interactions energy: -316.942 where: short stacking energy: -121.051 Base-Backbone interact. energy: -1.209 local terms energy: -121.102564 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 7.915 (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: 111 Temperature: 0.900000 Total energy: -576.259367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.259367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.358973 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.711 local terms energy: -161.571020 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -49.447 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: 111 Temperature: 0.950000 Total energy: -572.045700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.045700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324926 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.046 local terms energy: -150.118041 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -49.200 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: 111 Temperature: 1.000000 Total energy: -582.844054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.844054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.282887 (E_RNA) where: Base-Base interactions energy: -418.842 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.001 local terms energy: -164.440078 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -566.270903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.270903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.269962 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.044 local terms energy: -160.201545 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.999 (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: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -526.800094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.800094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.106772 (E_RNA) where: Base-Base interactions energy: -379.200 where: short stacking energy: -141.818 Base-Backbone interact. energy: -1.446 local terms energy: -149.461020 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -42.001 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: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -502.875382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.875382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.599114 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -141.663 Base-Backbone interact. energy: -1.000 local terms energy: -121.140445 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -39.399 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: 111 Temperature: 1.200000 Total energy: -477.459763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.459763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.195556 (E_RNA) where: Base-Base interactions energy: -343.782 where: short stacking energy: -123.903 Base-Backbone interact. energy: 0.051 local terms energy: -135.464698 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -484.885076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.885076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.367040 (E_RNA) where: Base-Base interactions energy: -351.377 where: short stacking energy: -123.841 Base-Backbone interact. energy: -0.728 local terms energy: -133.262599 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -473.328672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.328672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.581362 (E_RNA) where: Base-Base interactions energy: -352.523 where: short stacking energy: -124.954 Base-Backbone interact. energy: -1.230 local terms energy: -125.519827 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -426.045412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.045412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.577184 (E_RNA) where: Base-Base interactions energy: -324.506 where: short stacking energy: -113.320 Base-Backbone interact. energy: -0.146 local terms energy: -105.925157 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -580.468396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.468396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.803866 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.001 local terms energy: -166.401102 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -571.443649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.443649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.870308 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.167 local terms energy: -147.868747 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -584.954444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.954444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.561739 (E_RNA) where: Base-Base interactions energy: -420.461 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.000 local terms energy: -165.100530 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -567.203711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.203711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.675640 (E_RNA) where: Base-Base interactions energy: -413.644 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.231 local terms energy: -153.799868 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -50.082 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: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -508.646169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.646169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.265200 (E_RNA) where: Base-Base interactions energy: -376.278 where: short stacking energy: -144.367 Base-Backbone interact. energy: 0.345 local terms energy: -134.331877 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -494.483264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.483264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.958984 (E_RNA) where: Base-Base interactions energy: -365.069 where: short stacking energy: -135.575 Base-Backbone interact. energy: -0.649 local terms energy: -134.240768 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 5.476 (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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -480.331869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.331869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.568214 (E_RNA) where: Base-Base interactions energy: -356.728 where: short stacking energy: -131.141 Base-Backbone interact. energy: -0.327 local terms energy: -124.512888 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -513.206577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.206577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.341711 (E_RNA) where: Base-Base interactions energy: -373.944 where: short stacking energy: -131.758 Base-Backbone interact. energy: 2.424 local terms energy: -146.060766 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -484.310461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.310461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.832099 (E_RNA) where: Base-Base interactions energy: -356.794 where: short stacking energy: -129.547 Base-Backbone interact. energy: 0.514 local terms energy: -131.428320 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -423.466216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.466216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.732733 (E_RNA) where: Base-Base interactions energy: -308.538 where: short stacking energy: -115.574 Base-Backbone interact. energy: -1.498 local terms energy: -121.695806 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -588.347960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.347960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.549578 (E_RNA) where: Base-Base interactions energy: -419.666 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.001 local terms energy: -168.882406 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -569.837147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.837147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.885308 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.001 local terms energy: -149.755510 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -575.530424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.530424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.962380 (E_RNA) where: Base-Base interactions energy: -411.078 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.001 local terms energy: -164.883871 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.976 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: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -570.881279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.881279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.965085 (E_RNA) where: Base-Base interactions energy: -416.218 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.043 local terms energy: -154.704086 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -522.537994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.537994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.662754 (E_RNA) where: Base-Base interactions energy: -377.502 where: short stacking energy: -134.984 Base-Backbone interact. energy: -1.463 local terms energy: -143.697620 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -515.858986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.858986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.012331 (E_RNA) where: Base-Base interactions energy: -367.391 where: short stacking energy: -126.769 Base-Backbone interact. energy: 0.334 local terms energy: -149.955887 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -42.296 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: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -506.953789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.953789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.143050 (E_RNA) where: Base-Base interactions energy: -376.717 where: short stacking energy: -142.103 Base-Backbone interact. energy: 4.357 local terms energy: -136.783168 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -39.523 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -488.685497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.685497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.076443 (E_RNA) where: Base-Base interactions energy: -358.390 where: short stacking energy: -131.509 Base-Backbone interact. energy: 1.839 local terms energy: -137.527250 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -473.212429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.212429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.543157 (E_RNA) where: Base-Base interactions energy: -347.380 where: short stacking energy: -126.358 Base-Backbone interact. energy: 2.987 local terms energy: -138.426225 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -426.174721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.174721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.802672 (E_RNA) where: Base-Base interactions energy: -314.067 where: short stacking energy: -119.044 Base-Backbone interact. energy: -0.581 local terms energy: -120.176081 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -585.189013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.189013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476694 (E_RNA) where: Base-Base interactions energy: -420.070 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.158 local terms energy: -165.248896 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -50.763 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: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -565.549583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.549583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.783756 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.003 local terms energy: -152.658381 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -48.912 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: 114 Temperature: 1.000000 Total energy: -573.887513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.887513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348904 (E_RNA) where: Base-Base interactions energy: -408.964 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.167 local terms energy: -165.218106 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.974 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: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -565.571142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.571142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.328975 (E_RNA) where: Base-Base interactions energy: -413.266 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.001 local terms energy: -153.061070 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -515.802881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.802881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.007440 (E_RNA) where: Base-Base interactions energy: -376.479 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.852 local terms energy: -139.676667 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -36.764 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: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -479.626123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.626123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.201505 (E_RNA) where: Base-Base interactions energy: -360.126 where: short stacking energy: -132.809 Base-Backbone interact. energy: 1.142 local terms energy: -121.217594 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -486.405332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.405332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.908473 (E_RNA) where: Base-Base interactions energy: -360.729 where: short stacking energy: -124.668 Base-Backbone interact. energy: -0.626 local terms energy: -125.553158 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -475.448738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.448738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.083306 (E_RNA) where: Base-Base interactions energy: -347.916 where: short stacking energy: -126.151 Base-Backbone interact. energy: 2.000 local terms energy: -133.175430 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -444.585301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.585301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.789437 (E_RNA) where: Base-Base interactions energy: -330.073 where: short stacking energy: -122.975 Base-Backbone interact. energy: 2.198 local terms energy: -125.587103 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -452.917914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.917914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.467603 (E_RNA) where: Base-Base interactions energy: -319.672 where: short stacking energy: -117.696 Base-Backbone interact. energy: -2.070 local terms energy: -133.724944 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -586.857890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.857890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.115984 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.041 local terms energy: -160.197589 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -580.134165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.134165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.473899 (E_RNA) where: Base-Base interactions energy: -420.193 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.001 local terms energy: -160.279953 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.801 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: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -562.750304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.750304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.214514 (E_RNA) where: Base-Base interactions energy: -412.497 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.001 local terms energy: -150.787291 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -564.846483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.846483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.008038 (E_RNA) where: Base-Base interactions energy: -411.070 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.016 local terms energy: -153.922469 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -507.898649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.898649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.526368 (E_RNA) where: Base-Base interactions energy: -377.747 where: short stacking energy: -136.976 Base-Backbone interact. energy: 0.515 local terms energy: -134.294055 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -39.505 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: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -514.931240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.931240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.081106 (E_RNA) where: Base-Base interactions energy: -377.273 where: short stacking energy: -132.317 Base-Backbone interact. energy: -0.197 local terms energy: -137.854370 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -502.257903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.257903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.981949 (E_RNA) where: Base-Base interactions energy: -380.838 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.097 local terms energy: -122.046617 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -41.147 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: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -444.719924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.719924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.881893 (E_RNA) where: Base-Base interactions energy: -332.758 where: short stacking energy: -129.126 Base-Backbone interact. energy: 4.679 local terms energy: -125.403783 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -478.337744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.337744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.393955 (E_RNA) where: Base-Base interactions energy: -353.600 where: short stacking energy: -129.054 Base-Backbone interact. energy: -0.683 local terms energy: -129.354250 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -450.565722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.565722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.031383 (E_RNA) where: Base-Base interactions energy: -331.579 where: short stacking energy: -116.887 Base-Backbone interact. energy: -1.056 local terms energy: -121.829651 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -588.153915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.153915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.366674 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.000 local terms energy: -165.567876 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -576.409932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.409932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.592680 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.003 local terms energy: -161.594881 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -574.281981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.281981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.653318 (E_RNA) where: Base-Base interactions energy: -414.958 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.203 local terms energy: -159.492345 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -553.456795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.456795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.759968 (E_RNA) where: Base-Base interactions energy: -408.714 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.006 local terms energy: -145.039796 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -498.497447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.497447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.382792 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -126.578 Base-Backbone interact. energy: -0.550 local terms energy: -138.613461 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -511.802323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.802323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.518684 (E_RNA) where: Base-Base interactions energy: -385.049 where: short stacking energy: -136.674 Base-Backbone interact. energy: 0.732 local terms energy: -128.201648 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -38.201 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: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -509.680290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.680290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.503114 (E_RNA) where: Base-Base interactions energy: -372.271 where: short stacking energy: -135.915 Base-Backbone interact. energy: -0.410 local terms energy: -137.822751 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -447.545377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.545377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.377051 (E_RNA) where: Base-Base interactions energy: -334.057 where: short stacking energy: -120.901 Base-Backbone interact. energy: -1.388 local terms energy: -114.482038 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -463.221558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.221558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.968604 (E_RNA) where: Base-Base interactions energy: -347.265 where: short stacking energy: -123.722 Base-Backbone interact. energy: 6.360 local terms energy: -128.581393 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -449.766991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.766991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.339105 (E_RNA) where: Base-Base interactions energy: -335.983 where: short stacking energy: -118.993 Base-Backbone interact. energy: -0.247 local terms energy: -116.374247 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -586.241543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.241543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.355516 (E_RNA) where: Base-Base interactions energy: -419.278 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.002 local terms energy: -167.075416 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -580.164527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.479609 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.002 local terms energy: -160.622273 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -51.247 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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -570.386000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.386000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.674386 (E_RNA) where: Base-Base interactions energy: -415.002 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.130 local terms energy: -155.542656 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -50.189 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: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -566.171692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.171692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.709794 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.023 local terms energy: -158.870359 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -48.306 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -501.492647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.492647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.132316 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -134.313 Base-Backbone interact. energy: -0.972 local terms energy: -131.477990 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -38.221 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: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -510.058058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.058058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.337136 (E_RNA) where: Base-Base interactions energy: -366.952 where: short stacking energy: -132.031 Base-Backbone interact. energy: -1.699 local terms energy: -142.686022 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -494.554309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.554309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.850977 (E_RNA) where: Base-Base interactions energy: -369.350 where: short stacking energy: -135.163 Base-Backbone interact. energy: -1.054 local terms energy: -126.447063 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -35.597 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -484.763324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.763324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.506181 (E_RNA) where: Base-Base interactions energy: -366.165 where: short stacking energy: -126.232 Base-Backbone interact. energy: -1.114 local terms energy: -118.227051 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -34.082 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: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -455.588113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.588113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.595083 (E_RNA) where: Base-Base interactions energy: -343.084 where: short stacking energy: -135.180 Base-Backbone interact. energy: -2.054 local terms energy: -119.963876 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 9.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -472.092497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.092497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.088222 (E_RNA) where: Base-Base interactions energy: -348.064 where: short stacking energy: -126.610 Base-Backbone interact. energy: -0.181 local terms energy: -127.843166 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -585.265707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.753600 (E_RNA) where: Base-Base interactions energy: -421.606 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.043 local terms energy: -164.105288 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.324 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: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -595.615888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.615888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.047548 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.296 local terms energy: -173.844377 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -50.126 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -571.690847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.690847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.001105 (E_RNA) where: Base-Base interactions energy: -419.076 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.002 local terms energy: -152.923249 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -48.634 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: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -566.125004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.125004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.409711 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.007 local terms energy: -158.379926 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -503.578685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.578685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.004691 (E_RNA) where: Base-Base interactions energy: -363.670 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.916 local terms energy: -141.418662 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -512.539857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.539857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.006164 (E_RNA) where: Base-Base interactions energy: -374.905 where: short stacking energy: -142.122 Base-Backbone interact. energy: -0.674 local terms energy: -138.427123 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -40.528 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: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -485.556106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.556106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.412827 (E_RNA) where: Base-Base interactions energy: -365.052 where: short stacking energy: -130.637 Base-Backbone interact. energy: -0.864 local terms energy: -123.496544 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -475.184644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.184644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.945679 (E_RNA) where: Base-Base interactions energy: -346.139 where: short stacking energy: -123.484 Base-Backbone interact. energy: -0.146 local terms energy: -136.660923 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -487.307232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.307232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.719135 (E_RNA) where: Base-Base interactions energy: -347.767 where: short stacking energy: -124.876 Base-Backbone interact. energy: -0.373 local terms energy: -141.579280 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -432.912886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.912886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.798441 (E_RNA) where: Base-Base interactions energy: -325.943 where: short stacking energy: -119.509 Base-Backbone interact. energy: 0.934 local terms energy: -111.319971 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -585.058661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.058661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.521742 (E_RNA) where: Base-Base interactions energy: -422.998 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.003 local terms energy: -162.520451 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -51.714 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: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -579.739889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.739889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.061879 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.077 local terms energy: -163.009785 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -570.142581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.142581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.251082 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.007 local terms energy: -147.851122 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.738 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: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -572.274408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.274408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.468886 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.000 local terms energy: -160.259026 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -24.909 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: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -512.804508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.804508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.773627 (E_RNA) where: Base-Base interactions energy: -376.274 where: short stacking energy: -140.626 Base-Backbone interact. energy: 0.386 local terms energy: -137.885420 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -38.709 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: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -519.151940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.151940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.340538 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -137.254 Base-Backbone interact. energy: 0.679 local terms energy: -133.302186 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -517.467172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.467172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.640510 (E_RNA) where: Base-Base interactions energy: -384.165 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.306 local terms energy: -135.169862 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -490.112212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.112212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.833669 (E_RNA) where: Base-Base interactions energy: -358.405 where: short stacking energy: -128.009 Base-Backbone interact. energy: -0.855 local terms energy: -132.638309 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -481.730101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.730101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.534965 (E_RNA) where: Base-Base interactions energy: -348.258 where: short stacking energy: -129.358 Base-Backbone interact. energy: 3.508 local terms energy: -137.785469 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -42.813 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: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -434.759189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.759189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.236776 (E_RNA) where: Base-Base interactions energy: -319.965 where: short stacking energy: -119.649 Base-Backbone interact. energy: -0.222 local terms energy: -123.049200 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 8.478 (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: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -580.361622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.361622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.462037 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.001 local terms energy: -157.193634 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -49.725 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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -578.168497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.168497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.461842 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.487 local terms energy: -155.542498 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -571.888425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.888425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.434122 (E_RNA) where: Base-Base interactions energy: -418.011 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.002 local terms energy: -154.421316 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -577.474741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.474741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.621969 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.001 local terms energy: -161.026867 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -520.580056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.580056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.062303 (E_RNA) where: Base-Base interactions energy: -384.379 where: short stacking energy: -136.908 Base-Backbone interact. energy: -0.591 local terms energy: -136.092681 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -505.933363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.933363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.198494 (E_RNA) where: Base-Base interactions energy: -360.399 where: short stacking energy: -123.559 Base-Backbone interact. energy: -0.773 local terms energy: -146.026667 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -499.103598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.103598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.697426 (E_RNA) where: Base-Base interactions energy: -366.917 where: short stacking energy: -139.207 Base-Backbone interact. energy: -0.921 local terms energy: -131.859317 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -37.876 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: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -496.469529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.469529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.386522 (E_RNA) where: Base-Base interactions energy: -365.126 where: short stacking energy: -140.661 Base-Backbone interact. energy: 0.260 local terms energy: -136.521180 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 4.917 (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: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -480.325558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.325558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.911730 (E_RNA) where: Base-Base interactions energy: -368.369 where: short stacking energy: -129.270 Base-Backbone interact. energy: 1.448 local terms energy: -114.991266 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -38.853 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: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -424.491399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.491399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.770589 (E_RNA) where: Base-Base interactions energy: -326.916 where: short stacking energy: -123.419 Base-Backbone interact. energy: -0.506 local terms energy: -106.929253 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 9.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -578.997273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.997273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.300628 (E_RNA) where: Base-Base interactions energy: -420.519 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.001 local terms energy: -158.780772 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -580.157944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.157944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.559027 (E_RNA) where: Base-Base interactions energy: -421.791 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.001 local terms energy: -158.767363 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -49.119 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: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -577.522122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.522122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.833549 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.000 local terms energy: -160.501386 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -52.024 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: 121 Temperature: 1.050000 Total energy: -565.611233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.611233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815608 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.000 local terms energy: -147.306121 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.204 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -528.122143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.122143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.040109 (E_RNA) where: Base-Base interactions energy: -384.410 where: short stacking energy: -138.432 Base-Backbone interact. energy: 0.275 local terms energy: -145.905315 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -498.603279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.603279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.707043 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -130.020 Base-Backbone interact. energy: 2.369 local terms energy: -132.912406 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -489.551025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.551025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.180888 (E_RNA) where: Base-Base interactions energy: -348.976 where: short stacking energy: -121.294 Base-Backbone interact. energy: 0.675 local terms energy: -141.880445 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -39.416 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: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -484.291372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.291372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.880380 (E_RNA) where: Base-Base interactions energy: -349.264 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.404 local terms energy: -136.212557 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -36.892 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: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -487.587424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.587424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.237172 (E_RNA) where: Base-Base interactions energy: -373.483 where: short stacking energy: -140.723 Base-Backbone interact. energy: 1.450 local terms energy: -116.203895 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -439.892341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.892341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.439066 (E_RNA) where: Base-Base interactions energy: -333.506 where: short stacking energy: -125.224 Base-Backbone interact. energy: -0.076 local terms energy: -121.276613 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 12.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -583.468188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.468188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.354104 (E_RNA) where: Base-Base interactions energy: -416.145 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.290 local terms energy: -167.919166 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -575.839565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.839565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.106918 (E_RNA) where: Base-Base interactions energy: -412.276 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.248 local terms energy: -163.582403 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -565.306292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.306292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.881914 (E_RNA) where: Base-Base interactions energy: -413.572 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.019 local terms energy: -152.291280 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -49.535 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: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -567.438906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.438906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.680717 (E_RNA) where: Base-Base interactions energy: -420.261 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.002 local terms energy: -147.417820 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.046 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: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -494.936222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.936222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.287131 (E_RNA) where: Base-Base interactions energy: -363.952 where: short stacking energy: -125.584 Base-Backbone interact. energy: -1.251 local terms energy: -130.084244 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -507.337616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.337616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.940755 (E_RNA) where: Base-Base interactions energy: -378.878 where: short stacking energy: -141.193 Base-Backbone interact. energy: 1.400 local terms energy: -130.463500 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -489.730034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.730034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.648009 (E_RNA) where: Base-Base interactions energy: -364.613 where: short stacking energy: -132.516 Base-Backbone interact. energy: -1.373 local terms energy: -127.264624 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -482.107233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.107233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.646294 (E_RNA) where: Base-Base interactions energy: -368.989 where: short stacking energy: -129.417 Base-Backbone interact. energy: 1.409 local terms energy: -117.066732 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -484.733442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.733442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.052932 (E_RNA) where: Base-Base interactions energy: -360.889 where: short stacking energy: -135.158 Base-Backbone interact. energy: 0.187 local terms energy: -126.351029 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -413.986126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.986126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.062294 (E_RNA) where: Base-Base interactions energy: -313.200 where: short stacking energy: -114.404 Base-Backbone interact. energy: -0.882 local terms energy: -111.980913 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 12.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -581.807000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.807000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.140927 (E_RNA) where: Base-Base interactions energy: -423.886 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.002 local terms energy: -158.252389 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -568.709334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.709334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.872296 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.002 local terms energy: -155.516972 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -568.891129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.891129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.258220 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.004 local terms energy: -157.699250 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -554.678957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.678957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.182992 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.001 local terms energy: -152.683678 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -501.980369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.980369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.285804 (E_RNA) where: Base-Base interactions energy: -368.487 where: short stacking energy: -136.833 Base-Backbone interact. energy: 0.011 local terms energy: -136.810081 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 3.305 (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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -511.033460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.033460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.992944 (E_RNA) where: Base-Base interactions energy: -378.186 where: short stacking energy: -139.422 Base-Backbone interact. energy: 3.758 local terms energy: -137.565695 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -511.497672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.497672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.680031 (E_RNA) where: Base-Base interactions energy: -369.021 where: short stacking energy: -143.885 Base-Backbone interact. energy: -0.298 local terms energy: -143.361101 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -41.701 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: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -478.674065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.674065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.399177 (E_RNA) where: Base-Base interactions energy: -355.187 where: short stacking energy: -124.066 Base-Backbone interact. energy: -0.474 local terms energy: -130.738435 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 7.725 (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: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -484.759172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.759172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.534567 (E_RNA) where: Base-Base interactions energy: -362.306 where: short stacking energy: -134.337 Base-Backbone interact. energy: 0.058 local terms energy: -126.286510 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 3.775 (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: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -439.479019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.479019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.377875 (E_RNA) where: Base-Base interactions energy: -332.190 where: short stacking energy: -113.345 Base-Backbone interact. energy: -1.485 local terms energy: -113.960546 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -581.701315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.701315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.074477 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.001 local terms energy: -160.246303 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -51.281 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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -576.154437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.154437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.858463 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.238 local terms energy: -163.859863 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -569.315939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.315939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.219642 (E_RNA) where: Base-Base interactions energy: -415.859 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.124 local terms energy: -154.236588 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.824 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: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -560.501977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.501977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.722178 (E_RNA) where: Base-Base interactions energy: -401.173 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.010 local terms energy: -159.539316 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -47.544 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: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -515.056740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.056740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.037431 (E_RNA) where: Base-Base interactions energy: -382.132 where: short stacking energy: -141.537 Base-Backbone interact. energy: -0.853 local terms energy: -133.052541 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.981 (S_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: 124 Temperature: 1.150000 Total energy: -507.215289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.215289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.913795 (E_RNA) where: Base-Base interactions energy: -368.053 where: short stacking energy: -135.372 Base-Backbone interact. energy: -0.498 local terms energy: -141.362890 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -510.804202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.804202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.063430 (E_RNA) where: Base-Base interactions energy: -377.630 where: short stacking energy: -138.104 Base-Backbone interact. energy: 2.403 local terms energy: -141.836864 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -483.363106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.363106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.863292 (E_RNA) where: Base-Base interactions energy: -349.521 where: short stacking energy: -130.278 Base-Backbone interact. energy: -0.721 local terms energy: -136.621493 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -441.122640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.122640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.482696 (E_RNA) where: Base-Base interactions energy: -326.556 where: short stacking energy: -122.655 Base-Backbone interact. energy: -2.332 local terms energy: -121.135545 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -464.804009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.804009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.724748 (E_RNA) where: Base-Base interactions energy: -350.737 where: short stacking energy: -127.378 Base-Backbone interact. energy: -0.021 local terms energy: -115.966925 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -582.478971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.478971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.846736 (E_RNA) where: Base-Base interactions energy: -429.063 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.019 local terms energy: -153.765356 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -579.405221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.405221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.985697 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.001 local terms energy: -157.470386 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -49.543 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: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -570.436805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.436805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.835000 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.198 local terms energy: -153.799785 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.419 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: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -571.300692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.300692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.761436 (E_RNA) where: Base-Base interactions energy: -415.566 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.045 local terms energy: -156.151093 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.300 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -502.265038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.265038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.341677 (E_RNA) where: Base-Base interactions energy: -370.424 where: short stacking energy: -136.159 Base-Backbone interact. energy: -1.163 local terms energy: -133.754826 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -500.250875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.250875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.942074 (E_RNA) where: Base-Base interactions energy: -372.566 where: short stacking energy: -136.559 Base-Backbone interact. energy: 0.759 local terms energy: -129.135121 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -38.312 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: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -509.216729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.216729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.968610 (E_RNA) where: Base-Base interactions energy: -383.462 where: short stacking energy: -144.687 Base-Backbone interact. energy: -1.270 local terms energy: -125.236032 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -493.806286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.806286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.353639 (E_RNA) where: Base-Base interactions energy: -360.890 where: short stacking energy: -135.004 Base-Backbone interact. energy: 0.927 local terms energy: -136.390678 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -428.174082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.174082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.534047 (E_RNA) where: Base-Base interactions energy: -321.920 where: short stacking energy: -119.632 Base-Backbone interact. energy: -1.745 local terms energy: -111.868956 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 7.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -463.012926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.012926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.320325 (E_RNA) where: Base-Base interactions energy: -350.574 where: short stacking energy: -126.783 Base-Backbone interact. energy: -0.157 local terms energy: -115.588808 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -35.099 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: 126 Temperature: 0.900000 Total energy: -581.558269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.558269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.305823 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.004 local terms energy: -159.711315 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -52.335 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: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -583.223585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.223585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.352567 (E_RNA) where: Base-Base interactions energy: -419.548 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.239 local terms energy: -163.565587 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -564.837357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.837357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.387823 (E_RNA) where: Base-Base interactions energy: -405.711 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.214 local terms energy: -159.461977 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -572.678004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.678004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.027758 (E_RNA) where: Base-Base interactions energy: -411.589 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.001 local terms energy: -161.437683 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -52.068 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: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -518.735063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.735063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.460343 (E_RNA) where: Base-Base interactions energy: -379.835 where: short stacking energy: -135.718 Base-Backbone interact. energy: -0.262 local terms energy: -139.364239 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -38.117 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: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -498.846511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.846511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.352665 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -136.610 Base-Backbone interact. energy: -0.608 local terms energy: -139.525410 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -41.261 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -507.598480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.598480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.446532 (E_RNA) where: Base-Base interactions energy: -368.751 where: short stacking energy: -138.209 Base-Backbone interact. energy: 2.985 local terms energy: -144.680670 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -508.780547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.780547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.769480 (E_RNA) where: Base-Base interactions energy: -377.302 where: short stacking energy: -130.337 Base-Backbone interact. energy: -0.566 local terms energy: -133.901794 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -458.218895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.218895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.762898 (E_RNA) where: Base-Base interactions energy: -346.013 where: short stacking energy: -131.133 Base-Backbone interact. energy: -0.625 local terms energy: -115.125163 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 3.544 (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: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -439.488580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.488580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.288904 (E_RNA) where: Base-Base interactions energy: -348.169 where: short stacking energy: -123.822 Base-Backbone interact. energy: 3.054 local terms energy: -104.173683 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 9.800 (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: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -585.954950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.954950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.191678 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.292 local terms energy: -165.178613 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -574.671738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.671738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.014542 (E_RNA) where: Base-Base interactions energy: -410.192 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.003 local terms energy: -165.468899 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -577.268316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.268316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.753744 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.001 local terms energy: -159.014449 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -50.582 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: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -567.050914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.050914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.264431 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -151.864 Base-Backbone interact. energy: -0.001 local terms energy: -159.275874 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -524.978827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.978827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.389453 (E_RNA) where: Base-Base interactions energy: -380.127 where: short stacking energy: -139.544 Base-Backbone interact. energy: -1.634 local terms energy: -143.629140 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -497.553733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.553733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.279463 (E_RNA) where: Base-Base interactions energy: -352.669 where: short stacking energy: -130.897 Base-Backbone interact. energy: 0.567 local terms energy: -152.177583 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -496.238333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.238333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.011230 (E_RNA) where: Base-Base interactions energy: -358.900 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.856 local terms energy: -139.255116 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -36.877 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: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -494.098234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.098234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.050105 (E_RNA) where: Base-Base interactions energy: -376.478 where: short stacking energy: -139.871 Base-Backbone interact. energy: 1.235 local terms energy: -122.226767 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -480.324547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.324547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.061887 (E_RNA) where: Base-Base interactions energy: -348.222 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.904 local terms energy: -132.935018 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -37.243 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: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -442.957663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.957663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.188449 (E_RNA) where: Base-Base interactions energy: -329.512 where: short stacking energy: -119.699 Base-Backbone interact. energy: -0.862 local terms energy: -122.539855 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -578.620626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.620626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.661938 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -153.510 Base-Backbone interact. energy: -0.007 local terms energy: -157.896581 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -576.840640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.840640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.325793 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.005 local terms energy: -161.998887 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -581.321910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630309 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.002 local terms energy: -161.612426 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.869 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: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -571.801950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.801950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112472 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.001 local terms energy: -163.247211 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -49.663 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: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -508.052468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.052468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.525075 (E_RNA) where: Base-Base interactions energy: -362.057 where: short stacking energy: -129.027 Base-Backbone interact. energy: 0.946 local terms energy: -148.414192 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -515.822055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.822055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.201684 (E_RNA) where: Base-Base interactions energy: -368.735 where: short stacking energy: -142.228 Base-Backbone interact. energy: -1.160 local terms energy: -148.307159 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -40.746 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: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -502.410431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.410431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.125548 (E_RNA) where: Base-Base interactions energy: -373.471 where: short stacking energy: -132.272 Base-Backbone interact. energy: 2.447 local terms energy: -133.101703 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -489.981925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.981925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.958339 (E_RNA) where: Base-Base interactions energy: -350.298 where: short stacking energy: -134.174 Base-Backbone interact. energy: -1.999 local terms energy: -140.661554 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -476.612328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.612328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.476346 (E_RNA) where: Base-Base interactions energy: -347.212 where: short stacking energy: -121.502 Base-Backbone interact. energy: 0.463 local terms energy: -135.727955 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -425.327736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.327736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.764185 (E_RNA) where: Base-Base interactions energy: -315.535 where: short stacking energy: -126.434 Base-Backbone interact. energy: -0.121 local terms energy: -119.109058 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -586.001853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.001853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395369 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.122 local terms energy: -163.030914 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -587.147853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.147853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.326097 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.003 local terms energy: -163.768610 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -49.423 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: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -579.270488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.270488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494641 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.033 local terms energy: -164.351742 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -50.056 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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -571.432667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.432667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.812741 (E_RNA) where: Base-Base interactions energy: -404.452 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.000 local terms energy: -167.360266 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -509.663759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.663759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.303507 (E_RNA) where: Base-Base interactions energy: -382.150 where: short stacking energy: -140.689 Base-Backbone interact. energy: -1.206 local terms energy: -127.947487 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -512.724375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.724375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.240523 (E_RNA) where: Base-Base interactions energy: -379.221 where: short stacking energy: -141.618 Base-Backbone interact. energy: 3.441 local terms energy: -139.460380 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -41.858 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: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -499.083238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.083238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.218895 (E_RNA) where: Base-Base interactions energy: -371.487 where: short stacking energy: -141.679 Base-Backbone interact. energy: -0.217 local terms energy: -129.515202 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -476.619512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.619512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.512252 (E_RNA) where: Base-Base interactions energy: -356.208 where: short stacking energy: -127.406 Base-Backbone interact. energy: -0.176 local terms energy: -124.139067 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -494.533065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.533065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.411407 (E_RNA) where: Base-Base interactions energy: -373.831 where: short stacking energy: -132.070 Base-Backbone interact. energy: -0.023 local terms energy: -121.556975 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -429.999741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.999741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.044021 (E_RNA) where: Base-Base interactions energy: -327.678 where: short stacking energy: -121.823 Base-Backbone interact. energy: 0.785 local terms energy: -113.650350 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 9.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -587.098731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.098731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.191998 (E_RNA) where: Base-Base interactions energy: -428.981 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.001 local terms energy: -158.209771 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.484 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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -582.693540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.693540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.997498 (E_RNA) where: Base-Base interactions energy: -414.006 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.010 local terms energy: -170.289512 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -572.606345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.801013 (E_RNA) where: Base-Base interactions energy: -419.145 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.002 local terms energy: -153.654468 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.479 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: 130 Temperature: 1.050000 Total energy: -562.554324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.010633 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.023 local terms energy: -163.473018 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -47.772 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: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -505.375460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.375460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.194862 (E_RNA) where: Base-Base interactions energy: -365.786 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.804 local terms energy: -140.605509 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -499.633109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.633109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.892874 (E_RNA) where: Base-Base interactions energy: -373.161 where: short stacking energy: -137.480 Base-Backbone interact. energy: 2.255 local terms energy: -130.987055 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -503.429866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.429866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.136709 (E_RNA) where: Base-Base interactions energy: -370.146 where: short stacking energy: -135.346 Base-Backbone interact. energy: 0.816 local terms energy: -134.806264 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -496.789777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.789777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.926655 (E_RNA) where: Base-Base interactions energy: -364.506 where: short stacking energy: -131.490 Base-Backbone interact. energy: 5.166 local terms energy: -138.586674 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -39.783 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -481.317887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.317887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.187063 (E_RNA) where: Base-Base interactions energy: -365.023 where: short stacking energy: -133.328 Base-Backbone interact. energy: 1.736 local terms energy: -118.900869 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -427.793150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.793150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.918890 (E_RNA) where: Base-Base interactions energy: -311.177 where: short stacking energy: -119.336 Base-Backbone interact. energy: 0.559 local terms energy: -125.300094 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 8.126 (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: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -587.687357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.687357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.192190 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.587 local terms energy: -168.717398 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -587.744204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.744204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.317683 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.241 local terms energy: -167.450216 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -571.925635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.925635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.494208 (E_RNA) where: Base-Base interactions energy: -406.473 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.001 local terms energy: -166.139554 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -568.067185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.067185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.522937 (E_RNA) where: Base-Base interactions energy: -410.778 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.083 local terms energy: -157.662533 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -51.014 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -513.117148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.117148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.049949 (E_RNA) where: Base-Base interactions energy: -375.435 where: short stacking energy: -146.556 Base-Backbone interact. energy: 0.601 local terms energy: -139.215800 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -40.332 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: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -508.226342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.226342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.662555 (E_RNA) where: Base-Base interactions energy: -374.075 where: short stacking energy: -135.154 Base-Backbone interact. energy: -0.664 local terms energy: -134.979717 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -499.535989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.535989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.929425 (E_RNA) where: Base-Base interactions energy: -379.047 where: short stacking energy: -136.452 Base-Backbone interact. energy: -0.401 local terms energy: -121.480819 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -488.264830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.264830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.940056 (E_RNA) where: Base-Base interactions energy: -357.510 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.806 local terms energy: -131.624130 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -470.434012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.434012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.810266 (E_RNA) where: Base-Base interactions energy: -346.768 where: short stacking energy: -128.413 Base-Backbone interact. energy: 0.366 local terms energy: -130.407925 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -37.786 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: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -447.824389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.824389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.578116 (E_RNA) where: Base-Base interactions energy: -338.264 where: short stacking energy: -126.853 Base-Backbone interact. energy: -0.903 local terms energy: -117.410547 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 8.754 (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: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -590.706296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.706296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849241 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.042 local terms energy: -170.417359 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -579.786000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.786000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.183546 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.001 local terms energy: -162.827833 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -579.144573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.144573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.622429 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.029 local terms energy: -158.093997 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -561.988998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.988998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.802524 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.001 local terms energy: -156.524374 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.626 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: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -512.998821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.998821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.448751 (E_RNA) where: Base-Base interactions energy: -372.050 where: short stacking energy: -138.638 Base-Backbone interact. energy: 0.172 local terms energy: -141.570798 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -512.817702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.817702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.538304 (E_RNA) where: Base-Base interactions energy: -372.964 where: short stacking energy: -136.120 Base-Backbone interact. energy: -0.225 local terms energy: -140.480976 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -490.436456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.436456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.541746 (E_RNA) where: Base-Base interactions energy: -369.514 where: short stacking energy: -133.439 Base-Backbone interact. energy: 3.353 local terms energy: -127.380837 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -474.740886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.740886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.667812 (E_RNA) where: Base-Base interactions energy: -357.907 where: short stacking energy: -137.702 Base-Backbone interact. energy: -1.672 local terms energy: -118.088123 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -439.779655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.779655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.326187 (E_RNA) where: Base-Base interactions energy: -327.857 where: short stacking energy: -123.137 Base-Backbone interact. energy: -0.999 local terms energy: -120.697164 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -473.610915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.610915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.916642 (E_RNA) where: Base-Base interactions energy: -348.012 where: short stacking energy: -126.925 Base-Backbone interact. energy: 0.170 local terms energy: -132.074354 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -593.519330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.519330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.632354 (E_RNA) where: Base-Base interactions energy: -423.055 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.008 local terms energy: -170.568882 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -577.270901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.270901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.848514 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.001 local terms energy: -164.591780 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -52.401 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: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -566.348513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.348513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.811727 (E_RNA) where: Base-Base interactions energy: -408.741 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.043 local terms energy: -158.027154 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -526.872231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.872231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.562639 (E_RNA) where: Base-Base interactions energy: -378.684 where: short stacking energy: -137.693 Base-Backbone interact. energy: -0.877 local terms energy: -148.001864 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -37.661 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: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -559.686104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.686104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.117709 (E_RNA) where: Base-Base interactions energy: -415.334 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.002 local terms energy: -144.781532 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -505.898448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.898448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.031575 (E_RNA) where: Base-Base interactions energy: -373.349 where: short stacking energy: -138.112 Base-Backbone interact. energy: 0.116 local terms energy: -133.799466 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -39.937 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: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -490.687878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.687878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.430649 (E_RNA) where: Base-Base interactions energy: -354.431 where: short stacking energy: -120.465 Base-Backbone interact. energy: -0.308 local terms energy: -136.691852 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -452.594524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.594524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.717587 (E_RNA) where: Base-Base interactions energy: -348.244 where: short stacking energy: -129.673 Base-Backbone interact. energy: -1.440 local terms energy: -109.768222 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -463.628393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.628393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.057340 (E_RNA) where: Base-Base interactions energy: -353.822 where: short stacking energy: -130.906 Base-Backbone interact. energy: 1.461 local terms energy: -114.695554 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -460.263839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.263839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.805384 (E_RNA) where: Base-Base interactions energy: -348.604 where: short stacking energy: -126.304 Base-Backbone interact. energy: 0.130 local terms energy: -113.331207 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -591.928846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.928846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.039351 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.005 local terms energy: -162.415580 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -575.054577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.054577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.262356 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.000 local terms energy: -165.437392 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -568.662176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.662176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.372098 (E_RNA) where: Base-Base interactions energy: -417.425 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.003 local terms energy: -151.943903 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -525.711530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.711530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.204415 (E_RNA) where: Base-Base interactions energy: -385.267 where: short stacking energy: -142.614 Base-Backbone interact. energy: -0.895 local terms energy: -142.042802 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -40.662 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: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -568.205888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.404483 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.001 local terms energy: -157.472561 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -51.368 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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -511.374912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.374912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.852981 (E_RNA) where: Base-Base interactions energy: -379.047 where: short stacking energy: -141.273 Base-Backbone interact. energy: 0.125 local terms energy: -135.930551 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -462.141771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.141771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.839566 (E_RNA) where: Base-Base interactions energy: -336.667 where: short stacking energy: -131.206 Base-Backbone interact. energy: -1.840 local terms energy: -133.332919 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -486.824199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.824199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.336098 (E_RNA) where: Base-Base interactions energy: -365.438 where: short stacking energy: -130.649 Base-Backbone interact. energy: -0.699 local terms energy: -121.199757 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -472.326835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.326835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.841677 (E_RNA) where: Base-Base interactions energy: -354.975 where: short stacking energy: -127.955 Base-Backbone interact. energy: -0.166 local terms energy: -121.700688 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -464.445246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.445246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.108143 (E_RNA) where: Base-Base interactions energy: -336.682 where: short stacking energy: -122.289 Base-Backbone interact. energy: 1.096 local terms energy: -130.522340 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -587.781873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.781873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834572 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.006 local terms energy: -164.603974 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -583.214956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.214956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.759104 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.003 local terms energy: -164.086032 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -51.313 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: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -568.709357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.709357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.038067 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.001 local terms energy: -155.759038 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -564.965084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.965084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.439056 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.006 local terms energy: -155.701095 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -50.098 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: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -518.669635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.669635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.078801 (E_RNA) where: Base-Base interactions energy: -381.541 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.513 local terms energy: -137.024941 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -506.373836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.373836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.685974 (E_RNA) where: Base-Base interactions energy: -370.514 where: short stacking energy: -134.890 Base-Backbone interact. energy: -1.647 local terms energy: -136.525545 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -472.519250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.519250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.517327 (E_RNA) where: Base-Base interactions energy: -344.674 where: short stacking energy: -127.066 Base-Backbone interact. energy: -1.047 local terms energy: -135.295433 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 7.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -492.253705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.253705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.784076 (E_RNA) where: Base-Base interactions energy: -363.232 where: short stacking energy: -135.723 Base-Backbone interact. energy: -0.637 local terms energy: -130.915350 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -477.317882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.317882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.301232 (E_RNA) where: Base-Base interactions energy: -354.428 where: short stacking energy: -127.762 Base-Backbone interact. energy: 5.206 local terms energy: -132.079364 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 3.983 (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: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -481.576871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.576871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.554113 (E_RNA) where: Base-Base interactions energy: -357.137 where: short stacking energy: -137.373 Base-Backbone interact. energy: 0.010 local terms energy: -127.427380 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -593.172351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.172351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.364148 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.005 local terms energy: -175.178036 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -583.601166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.601166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.200735 (E_RNA) where: Base-Base interactions energy: -421.943 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.000 local terms energy: -162.257641 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -51.483 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: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -565.996355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.169007 (E_RNA) where: Base-Base interactions energy: -409.499 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.158 local terms energy: -156.511580 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.652 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: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -559.759401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.759401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.119578 (E_RNA) where: Base-Base interactions energy: -406.203 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.576 local terms energy: -153.602441 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -513.141396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.141396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.995677 (E_RNA) where: Base-Base interactions energy: -373.883 where: short stacking energy: -132.269 Base-Backbone interact. energy: -0.456 local terms energy: -139.656353 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -518.705246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.705246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.168394 (E_RNA) where: Base-Base interactions energy: -382.285 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.200 local terms energy: -136.683627 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -509.127717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.127717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.718426 (E_RNA) where: Base-Base interactions energy: -370.157 where: short stacking energy: -138.124 Base-Backbone interact. energy: 0.848 local terms energy: -142.409010 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -458.157193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.157193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.537304 (E_RNA) where: Base-Base interactions energy: -330.954 where: short stacking energy: -125.678 Base-Backbone interact. energy: -2.014 local terms energy: -129.570183 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -489.195435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.195435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.001918 (E_RNA) where: Base-Base interactions energy: -368.135 where: short stacking energy: -136.384 Base-Backbone interact. energy: 1.232 local terms energy: -123.099190 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -37.937 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: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -481.125632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.125632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.614312 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -127.617 Base-Backbone interact. energy: 4.626 local terms energy: -123.004806 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -37.143 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: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -586.995103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.995103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128588 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.042 local terms energy: -161.423133 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -579.142236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.806991 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.004 local terms energy: -164.612975 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -52.323 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: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -579.978829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.978829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.159837 (E_RNA) where: Base-Base interactions energy: -418.777 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.130 local terms energy: -161.252685 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -562.278923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.278923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.397135 (E_RNA) where: Base-Base interactions energy: -407.967 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.001 local terms energy: -154.671933 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -525.215616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.215616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.519028 (E_RNA) where: Base-Base interactions energy: -381.192 where: short stacking energy: -138.912 Base-Backbone interact. energy: 2.973 local terms energy: -147.300098 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -41.139 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: 137 Temperature: 1.150000 Total energy: -512.676844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.676844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.718882 (E_RNA) where: Base-Base interactions energy: -377.780 where: short stacking energy: -145.635 Base-Backbone interact. energy: -1.525 local terms energy: -134.414084 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -504.401343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.401343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.628146 (E_RNA) where: Base-Base interactions energy: -388.933 where: short stacking energy: -140.033 Base-Backbone interact. energy: 1.737 local terms energy: -119.432174 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -496.254487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.254487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.712235 (E_RNA) where: Base-Base interactions energy: -358.408 where: short stacking energy: -128.313 Base-Backbone interact. energy: 0.395 local terms energy: -140.699110 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -40.553 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: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -424.896916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.896916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.257100 (E_RNA) where: Base-Base interactions energy: -317.816 where: short stacking energy: -119.574 Base-Backbone interact. energy: -0.324 local terms energy: -113.117149 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -462.068973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.068973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.606741 (E_RNA) where: Base-Base interactions energy: -351.864 where: short stacking energy: -124.995 Base-Backbone interact. energy: 0.478 local terms energy: -113.046792 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -582.334474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.334474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.885630 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.002 local terms energy: -160.256226 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -51.460 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: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -579.499224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.499224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088636 (E_RNA) where: Base-Base interactions energy: -414.039 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.005 local terms energy: -166.044968 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -566.757451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.023450 (E_RNA) where: Base-Base interactions energy: -410.857 where: short stacking energy: -154.977 Base-Backbone interact. energy: 0.841 local terms energy: -157.007816 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -573.778550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.778550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.046361 (E_RNA) where: Base-Base interactions energy: -411.095 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.004 local terms energy: -162.948152 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -50.783 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -510.036574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.036574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.013398 (E_RNA) where: Base-Base interactions energy: -369.713 where: short stacking energy: -131.775 Base-Backbone interact. energy: 0.355 local terms energy: -141.654925 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -514.205887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.205887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.942405 (E_RNA) where: Base-Base interactions energy: -382.911 where: short stacking energy: -139.809 Base-Backbone interact. energy: -1.404 local terms energy: -130.626946 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -39.756 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: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -512.381518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.381518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.861578 (E_RNA) where: Base-Base interactions energy: -375.835 where: short stacking energy: -136.407 Base-Backbone interact. energy: -0.227 local terms energy: -137.080298 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -474.515934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.515934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.563483 (E_RNA) where: Base-Base interactions energy: -357.358 where: short stacking energy: -131.513 Base-Backbone interact. energy: 0.098 local terms energy: -118.303874 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -461.983419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.983419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.905127 (E_RNA) where: Base-Base interactions energy: -346.299 where: short stacking energy: -123.720 Base-Backbone interact. energy: 0.937 local terms energy: -121.543967 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 4.922 (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: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -418.256670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.256670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.829959 (E_RNA) where: Base-Base interactions energy: -293.719 where: short stacking energy: -105.154 Base-Backbone interact. energy: -1.469 local terms energy: -128.642561 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -576.078168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.078168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.195604 (E_RNA) where: Base-Base interactions energy: -414.261 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.003 local terms energy: -161.931393 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -50.619 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: 139 Temperature: 0.950000 Total energy: -578.978276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.978276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.292550 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.004 local terms energy: -156.740855 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -565.595520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.595520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.085825 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.047 local terms energy: -155.844655 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -50.087 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: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -580.174542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.174542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.034833 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -161.338 Base-Backbone interact. energy: 0.613 local terms energy: -165.690163 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -50.088 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: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -507.723463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.723463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.758544 (E_RNA) where: Base-Base interactions energy: -366.675 where: short stacking energy: -132.198 Base-Backbone interact. energy: -0.062 local terms energy: -143.021722 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -516.294417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.294417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.610202 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -131.890 Base-Backbone interact. energy: 0.601 local terms energy: -137.853309 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -502.535836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.535836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.344125 (E_RNA) where: Base-Base interactions energy: -372.659 where: short stacking energy: -133.333 Base-Backbone interact. energy: -0.508 local terms energy: -131.177413 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -477.307573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.307573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.964253 (E_RNA) where: Base-Base interactions energy: -350.807 where: short stacking energy: -127.988 Base-Backbone interact. energy: 1.060 local terms energy: -135.217980 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 7.657 (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: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -479.214501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.214501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.397566 (E_RNA) where: Base-Base interactions energy: -346.571 where: short stacking energy: -129.466 Base-Backbone interact. energy: -0.904 local terms energy: -134.922511 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -399.138839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.138839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.291654 (E_RNA) where: Base-Base interactions energy: -293.687 where: short stacking energy: -106.670 Base-Backbone interact. energy: 0.419 local terms energy: -124.746371 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 18.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -584.079972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.079972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.190682 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.002 local terms energy: -163.926545 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -572.730312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.730312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.890977 (E_RNA) where: Base-Base interactions energy: -414.659 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.002 local terms energy: -158.230433 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -49.604 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -574.722946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.722946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.039010 (E_RNA) where: Base-Base interactions energy: -416.911 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.049 local terms energy: -158.079396 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -48.772 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: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -557.012969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.012969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.474228 (E_RNA) where: Base-Base interactions energy: -408.572 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.005 local terms energy: -148.897263 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.695 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: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -509.698357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.698357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.104205 (E_RNA) where: Base-Base interactions energy: -384.281 where: short stacking energy: -142.742 Base-Backbone interact. energy: -0.388 local terms energy: -125.434726 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -501.517701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.517701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.693492 (E_RNA) where: Base-Base interactions energy: -366.253 where: short stacking energy: -126.524 Base-Backbone interact. energy: -1.034 local terms energy: -136.406489 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -505.452806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.452806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.764150 (E_RNA) where: Base-Base interactions energy: -365.142 where: short stacking energy: -135.756 Base-Backbone interact. energy: -0.705 local terms energy: -139.917047 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -484.054723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.054723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.329800 (E_RNA) where: Base-Base interactions energy: -352.709 where: short stacking energy: -123.089 Base-Backbone interact. energy: 1.374 local terms energy: -138.995141 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 6.275 (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: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -491.440102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.440102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.751182 (E_RNA) where: Base-Base interactions energy: -366.938 where: short stacking energy: -130.310 Base-Backbone interact. energy: 0.254 local terms energy: -127.066579 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -415.027461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.027461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.123938 (E_RNA) where: Base-Base interactions energy: -312.760 where: short stacking energy: -111.156 Base-Backbone interact. energy: -0.880 local terms energy: -111.484025 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -577.751008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.751008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.087975 (E_RNA) where: Base-Base interactions energy: -414.626 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.590 local terms energy: -162.871947 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -50.512 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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -581.032937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.032937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.310075 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.003 local terms energy: -159.088431 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -50.932 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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -571.104339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.104339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.847792 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.578 local terms energy: -163.976819 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -557.088881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.088881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.359810 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.048 local terms energy: -149.095776 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -529.020865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.020865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.730529 (E_RNA) where: Base-Base interactions energy: -382.767 where: short stacking energy: -145.028 Base-Backbone interact. energy: 1.683 local terms energy: -148.645693 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -42.143 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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -502.679778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.679778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.005130 (E_RNA) where: Base-Base interactions energy: -368.784 where: short stacking energy: -137.789 Base-Backbone interact. energy: -1.359 local terms energy: -134.862167 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -491.805093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.805093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.030391 (E_RNA) where: Base-Base interactions energy: -365.953 where: short stacking energy: -134.939 Base-Backbone interact. energy: 0.561 local terms energy: -129.638378 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -505.080295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.080295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.044024 (E_RNA) where: Base-Base interactions energy: -373.521 where: short stacking energy: -135.098 Base-Backbone interact. energy: 0.743 local terms energy: -134.266801 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -505.931952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.931952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.821281 (E_RNA) where: Base-Base interactions energy: -376.746 where: short stacking energy: -136.470 Base-Backbone interact. energy: -0.035 local terms energy: -132.040225 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -38.441 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: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -399.095514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.095514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.977096 (E_RNA) where: Base-Base interactions energy: -283.699 where: short stacking energy: -101.921 Base-Backbone interact. energy: -0.764 local terms energy: -119.881887 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -584.260921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.454192 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.002 local terms energy: -155.323918 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -47.336 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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -588.568041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.568041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.914884 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.041 local terms energy: -161.126586 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -568.147285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.147285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.664108 (E_RNA) where: Base-Base interactions energy: -416.360 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.002 local terms energy: -152.302578 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -564.922768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.922768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.783023 (E_RNA) where: Base-Base interactions energy: -407.388 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.002 local terms energy: -158.393426 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.015 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: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -526.884000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.884000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.353628 (E_RNA) where: Base-Base interactions energy: -377.865 where: short stacking energy: -138.954 Base-Backbone interact. energy: -0.265 local terms energy: -149.223897 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -499.943914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.943914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.383969 (E_RNA) where: Base-Base interactions energy: -354.978 where: short stacking energy: -133.286 Base-Backbone interact. energy: -1.864 local terms energy: -144.541709 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -501.464355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.464355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.130818 (E_RNA) where: Base-Base interactions energy: -368.683 where: short stacking energy: -132.508 Base-Backbone interact. energy: -0.028 local terms energy: -134.419808 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -498.878265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.878265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.722610 (E_RNA) where: Base-Base interactions energy: -365.780 where: short stacking energy: -129.408 Base-Backbone interact. energy: -0.743 local terms energy: -133.200121 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -41.587 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -504.260355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.260355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.872725 (E_RNA) where: Base-Base interactions energy: -366.743 where: short stacking energy: -134.231 Base-Backbone interact. energy: -0.856 local terms energy: -137.273939 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -409.463819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.463819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.081066 (E_RNA) where: Base-Base interactions energy: -314.635 where: short stacking energy: -112.823 Base-Backbone interact. energy: -0.137 local terms energy: -101.309419 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -579.800299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.800299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.091094 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.002 local terms energy: -158.505360 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -49.106 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: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -580.735525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.735525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.956194 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.005 local terms energy: -158.911654 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -49.731 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: 143 Temperature: 1.000000 Total energy: -566.442875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.442875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.566888 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.173 local terms energy: -148.252317 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -529.447681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.447681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.121714 (E_RNA) where: Base-Base interactions energy: -380.171 where: short stacking energy: -143.069 Base-Backbone interact. energy: -1.008 local terms energy: -148.942241 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -558.470240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.470240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.725513 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.001 local terms energy: -145.396977 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -47.673 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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -499.289909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.289909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.577800 (E_RNA) where: Base-Base interactions energy: -372.508 where: short stacking energy: -133.315 Base-Backbone interact. energy: -0.202 local terms energy: -128.867585 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -489.077269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.077269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.798631 (E_RNA) where: Base-Base interactions energy: -358.973 where: short stacking energy: -130.346 Base-Backbone interact. energy: -0.933 local terms energy: -134.892198 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -490.936090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.936090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.523775 (E_RNA) where: Base-Base interactions energy: -367.834 where: short stacking energy: -131.107 Base-Backbone interact. energy: 0.833 local terms energy: -128.523572 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -474.655275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.655275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.974175 (E_RNA) where: Base-Base interactions energy: -346.064 where: short stacking energy: -117.424 Base-Backbone interact. energy: 1.700 local terms energy: -131.609929 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -386.240283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.240283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.748911 (E_RNA) where: Base-Base interactions energy: -281.916 where: short stacking energy: -101.215 Base-Backbone interact. energy: -0.550 local terms energy: -116.283011 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 12.509 (S_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: 144 Temperature: 0.900000 Total energy: -584.899114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.899114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.340673 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.006 local terms energy: -163.431923 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -49.455 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: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -577.827005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.827005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.188260 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.001 local terms energy: -160.065285 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -566.575355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.575355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.714116 (E_RNA) where: Base-Base interactions energy: -407.290 where: short stacking energy: -151.019 Base-Backbone interact. energy: -0.159 local terms energy: -159.265170 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -535.187936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.187936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.649322 (E_RNA) where: Base-Base interactions energy: -389.801 where: short stacking energy: -141.955 Base-Backbone interact. energy: 0.980 local terms energy: -148.828567 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -511.766962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.766962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.899144 (E_RNA) where: Base-Base interactions energy: -382.598 where: short stacking energy: -142.881 Base-Backbone interact. energy: 0.471 local terms energy: -131.772290 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -549.823998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.823998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.017176 (E_RNA) where: Base-Base interactions energy: -396.665 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.001 local terms energy: -153.350469 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -492.015215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.015215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.557769 (E_RNA) where: Base-Base interactions energy: -369.380 where: short stacking energy: -136.514 Base-Backbone interact. energy: 0.099 local terms energy: -128.277169 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 5.543 (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: 144 Temperature: 1.250000 Total energy: -488.995769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.995769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.622702 (E_RNA) where: Base-Base interactions energy: -367.563 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.317 local terms energy: -123.743133 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -476.867069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.867069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.812503 (E_RNA) where: Base-Base interactions energy: -356.525 where: short stacking energy: -127.195 Base-Backbone interact. energy: 2.298 local terms energy: -127.585442 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -40.129 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: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -402.572762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.572762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.569160 (E_RNA) where: Base-Base interactions energy: -297.820 where: short stacking energy: -121.243 Base-Backbone interact. energy: -0.692 local terms energy: -113.057638 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 8.996 (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: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -582.351985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706018 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.013 local terms energy: -161.253828 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -574.699868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.699868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.123125 (E_RNA) where: Base-Base interactions energy: -420.712 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.001 local terms energy: -154.410879 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.613 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -578.821068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263364 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.003 local terms energy: -161.502783 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.989 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: 145 Temperature: 1.050000 Total energy: -519.688675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.688675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.578869 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -135.754 Base-Backbone interact. energy: -0.776 local terms energy: -140.002465 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -522.009098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.009098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.116544 (E_RNA) where: Base-Base interactions energy: -382.009 where: short stacking energy: -137.525 Base-Backbone interact. energy: -1.566 local terms energy: -143.542033 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -38.832 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -552.152235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.152235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.403344 (E_RNA) where: Base-Base interactions energy: -407.833 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.003 local terms energy: -144.567299 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -497.889265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.889265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.078137 (E_RNA) where: Base-Base interactions energy: -363.551 where: short stacking energy: -137.871 Base-Backbone interact. energy: 0.678 local terms energy: -136.204816 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -40.449 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: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -481.600774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.600774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.535778 (E_RNA) where: Base-Base interactions energy: -355.831 where: short stacking energy: -133.239 Base-Backbone interact. energy: -1.010 local terms energy: -127.695041 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -474.706965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.706965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.852932 (E_RNA) where: Base-Base interactions energy: -354.361 where: short stacking energy: -133.287 Base-Backbone interact. energy: -0.134 local terms energy: -125.358454 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -424.349163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.349163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.623099 (E_RNA) where: Base-Base interactions energy: -310.876 where: short stacking energy: -115.110 Base-Backbone interact. energy: -0.749 local terms energy: -122.703140 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -579.942992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.153779 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.000 local terms energy: -151.043082 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -578.243973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.243973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.795220 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.001 local terms energy: -162.137453 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -50.021 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: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -572.501238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.501238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.524847 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.001 local terms energy: -156.764620 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -516.280147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.280147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.757846 (E_RNA) where: Base-Base interactions energy: -379.274 where: short stacking energy: -136.308 Base-Backbone interact. energy: 1.156 local terms energy: -140.639452 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -568.159547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.385372 (E_RNA) where: Base-Base interactions energy: -410.160 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.000 local terms energy: -158.224924 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -518.699510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.699510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.234686 (E_RNA) where: Base-Base interactions energy: -376.599 where: short stacking energy: -143.252 Base-Backbone interact. energy: -0.670 local terms energy: -142.965114 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -498.389096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.389096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.821364 (E_RNA) where: Base-Base interactions energy: -365.983 where: short stacking energy: -137.401 Base-Backbone interact. energy: -0.284 local terms energy: -133.554740 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -471.049652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.049652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.417188 (E_RNA) where: Base-Base interactions energy: -360.341 where: short stacking energy: -124.268 Base-Backbone interact. energy: 0.439 local terms energy: -113.515389 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -459.514236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.514236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.429785 (E_RNA) where: Base-Base interactions energy: -341.800 where: short stacking energy: -121.018 Base-Backbone interact. energy: -1.100 local terms energy: -121.529195 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -441.787596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.787596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.762615 (E_RNA) where: Base-Base interactions energy: -326.712 where: short stacking energy: -120.015 Base-Backbone interact. energy: -1.206 local terms energy: -126.334857 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -583.928922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079427 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.001 local terms energy: -155.443353 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -575.277218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.277218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.711555 (E_RNA) where: Base-Base interactions energy: -408.732 where: short stacking energy: -161.181 Base-Backbone interact. energy: -0.013 local terms energy: -166.966841 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.509 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: 147 Temperature: 1.000000 Total energy: -569.468281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.468281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.668225 (E_RNA) where: Base-Base interactions energy: -415.483 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.005 local terms energy: -154.180250 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.561 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -576.350740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.350740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.569465 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.000 local terms energy: -159.578654 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -47.488 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: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -520.855717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.855717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.923811 (E_RNA) where: Base-Base interactions energy: -377.588 where: short stacking energy: -140.363 Base-Backbone interact. energy: -0.417 local terms energy: -143.918464 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -496.303247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.303247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.697868 (E_RNA) where: Base-Base interactions energy: -370.044 where: short stacking energy: -137.010 Base-Backbone interact. energy: 0.988 local terms energy: -130.641766 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -38.306 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: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -490.992082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.992082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.353187 (E_RNA) where: Base-Base interactions energy: -369.479 where: short stacking energy: -127.774 Base-Backbone interact. energy: -0.838 local terms energy: -123.036397 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -487.575262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.575262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.853822 (E_RNA) where: Base-Base interactions energy: -351.375 where: short stacking energy: -131.302 Base-Backbone interact. energy: -0.636 local terms energy: -137.842730 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -450.081096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.081096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.494601 (E_RNA) where: Base-Base interactions energy: -326.996 where: short stacking energy: -122.568 Base-Backbone interact. energy: 0.654 local terms energy: -129.153130 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -449.358767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.358767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.888916 (E_RNA) where: Base-Base interactions energy: -333.393 where: short stacking energy: -122.834 Base-Backbone interact. energy: -1.086 local terms energy: -126.249119 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 10.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -582.254703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.452257 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.244 local terms energy: -161.527417 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.568 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: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -567.429661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.429661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.674700 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.001 local terms energy: -160.409419 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -49.677 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -568.000005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.000005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.325387 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.004 local terms energy: -159.892393 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -48.845 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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -563.155157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684133 (E_RNA) where: Base-Base interactions energy: -397.388 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.007 local terms energy: -166.289202 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.993 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: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -510.421336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.421336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.407945 (E_RNA) where: Base-Base interactions energy: -377.051 where: short stacking energy: -137.079 Base-Backbone interact. energy: -0.411 local terms energy: -133.945393 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -39.925 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: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -500.425113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.425113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.778564 (E_RNA) where: Base-Base interactions energy: -363.409 where: short stacking energy: -139.498 Base-Backbone interact. energy: -0.950 local terms energy: -138.419822 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -483.489988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.489988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.804774 (E_RNA) where: Base-Base interactions energy: -358.652 where: short stacking energy: -131.322 Base-Backbone interact. energy: -2.043 local terms energy: -127.109870 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -487.625729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.625729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.240077 (E_RNA) where: Base-Base interactions energy: -366.422 where: short stacking energy: -138.325 Base-Backbone interact. energy: 2.840 local terms energy: -127.657427 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -430.921466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.921466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.511842 (E_RNA) where: Base-Base interactions energy: -306.400 where: short stacking energy: -102.011 Base-Backbone interact. energy: 3.122 local terms energy: -132.233417 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 4.590 (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: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -418.719669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.719669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.782993 (E_RNA) where: Base-Base interactions energy: -307.880 where: short stacking energy: -113.700 Base-Backbone interact. energy: -0.413 local terms energy: -120.549501 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 10.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -586.024227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.366756 (E_RNA) where: Base-Base interactions energy: -422.794 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.001 local terms energy: -163.571226 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -574.170476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.170476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.386398 (E_RNA) where: Base-Base interactions energy: -414.751 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.001 local terms energy: -159.783687 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -561.010758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.010758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.254831 (E_RNA) where: Base-Base interactions energy: -415.971 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.001 local terms energy: -145.282594 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -563.554247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.554247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.142404 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.044 local terms energy: -155.939121 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -49.032 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: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -513.764996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.764996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.217169 (E_RNA) where: Base-Base interactions energy: -375.842 where: short stacking energy: -142.191 Base-Backbone interact. energy: -1.242 local terms energy: -137.133096 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -40.115 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: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -502.038639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.038639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.787262 (E_RNA) where: Base-Base interactions energy: -364.975 where: short stacking energy: -135.862 Base-Backbone interact. energy: -0.189 local terms energy: -138.622829 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -488.795604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.795604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.064980 (E_RNA) where: Base-Base interactions energy: -361.112 where: short stacking energy: -134.262 Base-Backbone interact. energy: 0.208 local terms energy: -132.160679 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 4.269 (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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -447.587634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.587634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.155379 (E_RNA) where: Base-Base interactions energy: -319.733 where: short stacking energy: -108.354 Base-Backbone interact. energy: 1.855 local terms energy: -134.277680 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -502.173550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.173550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.956988 (E_RNA) where: Base-Base interactions energy: -374.155 where: short stacking energy: -136.487 Base-Backbone interact. energy: 1.956 local terms energy: -133.757407 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 3.783 (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: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -439.707703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.707703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.716515 (E_RNA) where: Base-Base interactions energy: -320.539 where: short stacking energy: -116.513 Base-Backbone interact. energy: 0.219 local terms energy: -124.396716 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 5.009 (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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -581.653773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.653773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.887005 (E_RNA) where: Base-Base interactions energy: -427.099 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.011 local terms energy: -154.974701 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -589.976420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.976420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.216045 (E_RNA) where: Base-Base interactions energy: -418.466 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.002 local terms energy: -171.748054 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -571.762625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.762625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073356 (E_RNA) where: Base-Base interactions energy: -415.137 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.059 local terms energy: -156.877775 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -50.630 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: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -565.217919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.217919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.912927 (E_RNA) where: Base-Base interactions energy: -410.180 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.003 local terms energy: -155.729628 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -515.200672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.200672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.120303 (E_RNA) where: Base-Base interactions energy: -376.084 where: short stacking energy: -132.559 Base-Backbone interact. energy: -0.265 local terms energy: -139.770955 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -514.415157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.415157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.314231 (E_RNA) where: Base-Base interactions energy: -369.847 where: short stacking energy: -134.647 Base-Backbone interact. energy: -3.202 local terms energy: -142.265073 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -494.761511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.761511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.740975 (E_RNA) where: Base-Base interactions energy: -369.092 where: short stacking energy: -135.294 Base-Backbone interact. energy: -0.537 local terms energy: -127.112146 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -41.384 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: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -463.503377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.503377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.428511 (E_RNA) where: Base-Base interactions energy: -339.312 where: short stacking energy: -124.555 Base-Backbone interact. energy: -1.295 local terms energy: -125.821687 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -481.715795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.715795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.373491 (E_RNA) where: Base-Base interactions energy: -340.671 where: short stacking energy: -124.775 Base-Backbone interact. energy: -0.035 local terms energy: -144.667879 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 3.658 (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: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -443.735284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.735284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.623291 (E_RNA) where: Base-Base interactions energy: -316.752 where: short stacking energy: -126.158 Base-Backbone interact. energy: -1.670 local terms energy: -131.265339 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -589.158740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.158740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.339012 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.001 local terms energy: -164.568417 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.180 (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: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -595.396301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.396301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.668480 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.247 local terms energy: -163.483494 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.684 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -577.486617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.992801 (E_RNA) where: Base-Base interactions energy: -423.456 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.002 local terms energy: -154.535108 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -574.362818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.362818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.504254 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.000 local terms energy: -154.490905 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -517.639621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.639621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.224814 (E_RNA) where: Base-Base interactions energy: -379.408 where: short stacking energy: -139.332 Base-Backbone interact. energy: -1.666 local terms energy: -137.150502 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -495.870978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.870978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.052749 (E_RNA) where: Base-Base interactions energy: -367.381 where: short stacking energy: -134.494 Base-Backbone interact. energy: 3.082 local terms energy: -134.753942 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -498.424856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.424856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.704386 (E_RNA) where: Base-Base interactions energy: -368.273 where: short stacking energy: -128.155 Base-Backbone interact. energy: -0.812 local terms energy: -129.619349 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -495.994046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.994046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.754430 (E_RNA) where: Base-Base interactions energy: -365.108 where: short stacking energy: -127.112 Base-Backbone interact. energy: 1.040 local terms energy: -133.686155 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -35.043 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -444.016883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.016883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.178949 (E_RNA) where: Base-Base interactions energy: -347.415 where: short stacking energy: -131.361 Base-Backbone interact. energy: -0.827 local terms energy: -102.936616 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -415.866000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.866000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.920950 (E_RNA) where: Base-Base interactions energy: -310.103 where: short stacking energy: -118.854 Base-Backbone interact. energy: -0.713 local terms energy: -111.303272 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -581.415783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.415783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.602152 (E_RNA) where: Base-Base interactions energy: -419.521 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.125 local terms energy: -161.955500 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -583.277499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.277499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.581550 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.446 local terms energy: -158.245449 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -48.853 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -570.658241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.658241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.875228 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.043 local terms energy: -152.598129 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -48.868 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: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -571.524598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.524598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089134 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.003 local terms energy: -161.559236 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -53.228 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: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -520.095445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.095445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.262677 (E_RNA) where: Base-Base interactions energy: -378.961 where: short stacking energy: -139.255 Base-Backbone interact. energy: 1.960 local terms energy: -143.261964 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -40.818 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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -513.849599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.849599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.486210 (E_RNA) where: Base-Base interactions energy: -365.323 where: short stacking energy: -131.924 Base-Backbone interact. energy: -0.371 local terms energy: -148.792031 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -39.764 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: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -515.711542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.711542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.645033 (E_RNA) where: Base-Base interactions energy: -368.143 where: short stacking energy: -137.506 Base-Backbone interact. energy: -1.059 local terms energy: -148.442876 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -491.536939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.536939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.305533 (E_RNA) where: Base-Base interactions energy: -361.464 where: short stacking energy: -139.223 Base-Backbone interact. energy: -0.753 local terms energy: -130.088728 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -40.917 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: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -431.082592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.082592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.040346 (E_RNA) where: Base-Base interactions energy: -329.152 where: short stacking energy: -125.075 Base-Backbone interact. energy: -0.390 local terms energy: -113.066037 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 7.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.567 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -428.194280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.194280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.588434 (E_RNA) where: Base-Base interactions energy: -313.580 where: short stacking energy: -114.101 Base-Backbone interact. energy: -0.168 local terms energy: -118.840597 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -579.754085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891245 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.001 local terms energy: -153.553972 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -582.313200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.313200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.472792 (E_RNA) where: Base-Base interactions energy: -421.843 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.739 local terms energy: -159.890826 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -575.875482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.875482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.481844 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.002 local terms energy: -174.655004 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -565.876356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.876356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.285616 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -155.131 Base-Backbone interact. energy: 0.613 local terms energy: -157.172907 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -523.355219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.355219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.799755 (E_RNA) where: Base-Base interactions energy: -386.452 where: short stacking energy: -143.499 Base-Backbone interact. energy: 2.627 local terms energy: -139.974999 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -39.449 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -508.718263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.718263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.251751 (E_RNA) where: Base-Base interactions energy: -367.299 where: short stacking energy: -140.140 Base-Backbone interact. energy: -0.667 local terms energy: -141.285410 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -36.320 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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -490.369829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.369829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.008480 (E_RNA) where: Base-Base interactions energy: -364.526 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.399 local terms energy: -126.083964 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -439.579096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.579096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.736810 (E_RNA) where: Base-Base interactions energy: -332.493 where: short stacking energy: -127.199 Base-Backbone interact. energy: 0.809 local terms energy: -119.241055 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 10.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -482.941931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.941931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.355700 (E_RNA) where: Base-Base interactions energy: -361.417 where: short stacking energy: -131.838 Base-Backbone interact. energy: 0.722 local terms energy: -122.660702 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -438.046301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.046301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.116237 (E_RNA) where: Base-Base interactions energy: -313.670 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.442 local terms energy: -127.004416 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -592.065774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.065774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.673120 (E_RNA) where: Base-Base interactions energy: -423.739 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.211 local terms energy: -168.722930 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -578.539064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.539064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.788666 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.003 local terms energy: -155.645974 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -47.090 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -579.717778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.717778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.018000 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.282 local terms energy: -162.225140 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -50.471 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: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -565.139649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.431014 (E_RNA) where: Base-Base interactions energy: -403.648 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.005 local terms energy: -162.346036 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.291 (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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -521.724294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.724294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.006176 (E_RNA) where: Base-Base interactions energy: -387.567 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.849 local terms energy: -133.590595 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -37.834 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: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -502.949799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.949799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.006583 (E_RNA) where: Base-Base interactions energy: -371.048 where: short stacking energy: -140.259 Base-Backbone interact. energy: -0.666 local terms energy: -132.292071 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -40.769 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: 154 Temperature: 1.200000 Total energy: -508.338112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.338112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.089938 (E_RNA) where: Base-Base interactions energy: -370.505 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.753 local terms energy: -139.832328 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -440.678247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.678247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.858886 (E_RNA) where: Base-Base interactions energy: -318.258 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.213 local terms energy: -130.387215 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 8.181 (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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -439.626911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.626911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.560173 (E_RNA) where: Base-Base interactions energy: -309.917 where: short stacking energy: -110.222 Base-Backbone interact. energy: -0.976 local terms energy: -132.667345 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -465.406223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.406223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.598314 (E_RNA) where: Base-Base interactions energy: -341.442 where: short stacking energy: -116.785 Base-Backbone interact. energy: 1.178 local terms energy: -126.334670 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -584.613417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.858585 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.575 local terms energy: -169.203163 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -49.410 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: 155 Temperature: 0.950000 Total energy: -576.554896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.554896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.722150 (E_RNA) where: Base-Base interactions energy: -419.013 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.000 local terms energy: -157.708555 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -575.171586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.171586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.382687 (E_RNA) where: Base-Base interactions energy: -415.183 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.002 local terms energy: -160.197248 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -571.162370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.162370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.216801 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.217 local terms energy: -152.758681 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -527.464415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.464415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.773477 (E_RNA) where: Base-Base interactions energy: -390.738 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.456 local terms energy: -139.579258 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -38.924 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -507.834052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.834052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.800206 (E_RNA) where: Base-Base interactions energy: -371.172 where: short stacking energy: -134.588 Base-Backbone interact. energy: 0.366 local terms energy: -137.994413 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -41.350 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -483.660825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.660825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.203892 (E_RNA) where: Base-Base interactions energy: -355.969 where: short stacking energy: -129.718 Base-Backbone interact. energy: 3.385 local terms energy: -133.619732 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -450.431170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.431170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.788272 (E_RNA) where: Base-Base interactions energy: -332.704 where: short stacking energy: -128.884 Base-Backbone interact. energy: -0.239 local terms energy: -121.845023 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -416.656506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.656506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.775591 (E_RNA) where: Base-Base interactions energy: -317.802 where: short stacking energy: -117.716 Base-Backbone interact. energy: 0.863 local terms energy: -108.921851 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 9.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -480.397359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.397359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.938374 (E_RNA) where: Base-Base interactions energy: -352.433 where: short stacking energy: -131.007 Base-Backbone interact. energy: 0.686 local terms energy: -130.191835 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -584.005642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.005642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.943232 (E_RNA) where: Base-Base interactions energy: -418.630 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.280 local terms energy: -166.033324 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -573.719654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.719654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.926268 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.001 local terms energy: -158.305636 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -49.751 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: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -571.913036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.913036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.036549 (E_RNA) where: Base-Base interactions energy: -410.410 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.006 local terms energy: -162.110288 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -570.573420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.573420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.091895 (E_RNA) where: Base-Base interactions energy: -407.302 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.002 local terms energy: -163.787862 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.428 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: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -518.654421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.654421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.239740 (E_RNA) where: Base-Base interactions energy: -385.907 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.543 local terms energy: -132.790000 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -492.051202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.051202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.486452 (E_RNA) where: Base-Base interactions energy: -363.720 where: short stacking energy: -128.336 Base-Backbone interact. energy: 0.573 local terms energy: -133.339573 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -37.949 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -486.123983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.123983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.061181 (E_RNA) where: Base-Base interactions energy: -355.895 where: short stacking energy: -129.530 Base-Backbone interact. energy: 4.447 local terms energy: -135.614113 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -455.202641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.202641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.682526 (E_RNA) where: Base-Base interactions energy: -331.570 where: short stacking energy: -113.369 Base-Backbone interact. energy: 0.788 local terms energy: -126.900656 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -32.125 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: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -488.536785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.536785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.567015 (E_RNA) where: Base-Base interactions energy: -354.056 where: short stacking energy: -130.861 Base-Backbone interact. energy: 0.830 local terms energy: -136.341352 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -434.046695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.046695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.885948 (E_RNA) where: Base-Base interactions energy: -319.282 where: short stacking energy: -124.638 Base-Backbone interact. energy: 1.000 local terms energy: -125.679158 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -585.386165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.386165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.720582 (E_RNA) where: Base-Base interactions energy: -419.698 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.041 local terms energy: -165.981856 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.843 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: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -572.276652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.276652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.662886 (E_RNA) where: Base-Base interactions energy: -411.157 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.003 local terms energy: -161.502687 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -573.657793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.657793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.932940 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.001 local terms energy: -153.913659 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -49.213 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: 157 Temperature: 1.050000 Total energy: -573.743067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.743067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.088964 (E_RNA) where: Base-Base interactions energy: -412.305 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.002 local terms energy: -161.782103 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -515.341795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.341795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.043830 (E_RNA) where: Base-Base interactions energy: -377.060 where: short stacking energy: -136.310 Base-Backbone interact. energy: -1.201 local terms energy: -138.782080 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -527.174240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.174240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.900469 (E_RNA) where: Base-Base interactions energy: -386.468 where: short stacking energy: -140.801 Base-Backbone interact. energy: 2.947 local terms energy: -144.379471 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -503.349497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.349497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.031385 (E_RNA) where: Base-Base interactions energy: -378.056 where: short stacking energy: -144.517 Base-Backbone interact. energy: -1.240 local terms energy: -129.735406 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 5.682 (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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -473.468040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.468040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.159511 (E_RNA) where: Base-Base interactions energy: -356.056 where: short stacking energy: -125.939 Base-Backbone interact. energy: -1.687 local terms energy: -116.416168 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -36.289 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: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -425.778697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.778697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.067876 (E_RNA) where: Base-Base interactions energy: -308.497 where: short stacking energy: -116.048 Base-Backbone interact. energy: 2.520 local terms energy: -122.090577 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -402.627313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.627313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.506041 (E_RNA) where: Base-Base interactions energy: -277.990 where: short stacking energy: -96.445 Base-Backbone interact. energy: -0.533 local terms energy: -132.982778 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 8.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -577.345395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.345395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.854842 (E_RNA) where: Base-Base interactions energy: -414.789 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.001 local terms energy: -163.064311 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -48.587 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: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -576.358712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.358712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.539592 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.004 local terms energy: -163.259371 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -570.851131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.851131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.922197 (E_RNA) where: Base-Base interactions energy: -415.652 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.002 local terms energy: -155.268907 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -563.602547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.602547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.037124 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.213 local terms energy: -154.902958 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -48.782 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -532.240955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.240955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.847932 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -141.970 Base-Backbone interact. energy: 1.276 local terms energy: -140.536504 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -520.959287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.959287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.559437 (E_RNA) where: Base-Base interactions energy: -375.455 where: short stacking energy: -137.404 Base-Backbone interact. energy: 1.187 local terms energy: -147.701299 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -494.971946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.971946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.937192 (E_RNA) where: Base-Base interactions energy: -356.767 where: short stacking energy: -128.081 Base-Backbone interact. energy: -0.050 local terms energy: -140.120216 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -495.811372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.811372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.394187 (E_RNA) where: Base-Base interactions energy: -365.363 where: short stacking energy: -132.316 Base-Backbone interact. energy: -1.055 local terms energy: -129.976270 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -414.290571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.290571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.995242 (E_RNA) where: Base-Base interactions energy: -309.431 where: short stacking energy: -110.578 Base-Backbone interact. energy: 2.047 local terms energy: -117.610739 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 10.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -413.086409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.086409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.104089 (E_RNA) where: Base-Base interactions energy: -312.668 where: short stacking energy: -112.190 Base-Backbone interact. energy: -0.148 local terms energy: -104.287904 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -583.067378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.067378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.237577 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.001 local terms energy: -160.665663 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -46.685 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -573.132887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.392832 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.003 local terms energy: -149.680018 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -566.365602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.365602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.645990 (E_RNA) where: Base-Base interactions energy: -410.545 where: short stacking energy: -154.381 Base-Backbone interact. energy: 0.921 local terms energy: -157.021954 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -525.099729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.099729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.193350 (E_RNA) where: Base-Base interactions energy: -388.387 where: short stacking energy: -139.799 Base-Backbone interact. energy: -1.276 local terms energy: -136.529634 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -40.654 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: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -557.589620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.589620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.005849 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.144 local terms energy: -147.458351 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -511.559922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.559922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.458739 (E_RNA) where: Base-Base interactions energy: -377.978 where: short stacking energy: -136.488 Base-Backbone interact. energy: 0.518 local terms energy: -135.998530 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -39.685 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: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -490.192588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.192588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.376424 (E_RNA) where: Base-Base interactions energy: -360.601 where: short stacking energy: -132.411 Base-Backbone interact. energy: -0.394 local terms energy: -136.380969 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -499.109672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.109672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.892822 (E_RNA) where: Base-Base interactions energy: -363.413 where: short stacking energy: -136.490 Base-Backbone interact. energy: -1.475 local terms energy: -139.004640 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -439.747095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.747095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.180979 (E_RNA) where: Base-Base interactions energy: -320.388 where: short stacking energy: -121.257 Base-Backbone interact. energy: 2.304 local terms energy: -129.096208 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -400.887873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.887873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.029510 (E_RNA) where: Base-Base interactions energy: -316.616 where: short stacking energy: -114.905 Base-Backbone interact. energy: -0.607 local terms energy: -99.096759 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 15.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -583.229929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395972 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.003 local terms energy: -159.652257 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -580.375614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.375614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.795091 (E_RNA) where: Base-Base interactions energy: -420.402 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.001 local terms energy: -160.392188 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -569.033168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.033168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.475253 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.003 local terms energy: -154.061757 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -52.010 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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -529.253993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.253993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.828283 (E_RNA) where: Base-Base interactions energy: -387.033 where: short stacking energy: -140.191 Base-Backbone interact. energy: 0.059 local terms energy: -142.854896 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -564.093126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.093126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664282 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -150.860 Base-Backbone interact. energy: -0.570 local terms energy: -163.378357 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -50.911 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -510.001940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.001940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.827711 (E_RNA) where: Base-Base interactions energy: -375.000 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.404 local terms energy: -135.423521 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -500.813759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.813759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.497485 (E_RNA) where: Base-Base interactions energy: -360.902 where: short stacking energy: -132.764 Base-Backbone interact. energy: -0.187 local terms energy: -140.408808 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -492.518923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.518923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.279007 (E_RNA) where: Base-Base interactions energy: -364.502 where: short stacking energy: -128.328 Base-Backbone interact. energy: -0.919 local terms energy: -129.930295 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -430.782869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.782869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.046811 (E_RNA) where: Base-Base interactions energy: -316.825 where: short stacking energy: -113.140 Base-Backbone interact. energy: -1.410 local terms energy: -120.812461 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 8.264 (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: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -393.154989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.154989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.917258 (E_RNA) where: Base-Base interactions energy: -283.764 where: short stacking energy: -106.510 Base-Backbone interact. energy: 1.669 local terms energy: -117.357901 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -580.295304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.295304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500950 (E_RNA) where: Base-Base interactions energy: -429.689 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.018 local terms energy: -150.794070 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -573.892011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.892011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966692 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.412 local terms energy: -157.787396 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -568.220319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.220319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.109749 (E_RNA) where: Base-Base interactions energy: -417.063 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.004 local terms energy: -152.042725 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.331 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: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -568.790268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.598846 (E_RNA) where: Base-Base interactions energy: -411.903 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.003 local terms energy: -157.692598 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -531.485674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.485674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.840953 (E_RNA) where: Base-Base interactions energy: -383.783 where: short stacking energy: -143.136 Base-Backbone interact. energy: -1.267 local terms energy: -146.791063 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -520.036295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.036295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.920451 (E_RNA) where: Base-Base interactions energy: -376.541 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.427 local terms energy: -143.952224 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -492.207351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.207351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.793704 (E_RNA) where: Base-Base interactions energy: -370.306 where: short stacking energy: -128.372 Base-Backbone interact. energy: 6.431 local terms energy: -129.918717 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -38.849 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: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -498.066203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.066203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.304341 (E_RNA) where: Base-Base interactions energy: -369.314 where: short stacking energy: -139.222 Base-Backbone interact. energy: -0.975 local terms energy: -132.384614 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -422.058988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.058988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.686833 (E_RNA) where: Base-Base interactions energy: -317.122 where: short stacking energy: -119.924 Base-Backbone interact. energy: -0.064 local terms energy: -113.501145 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 8.628 (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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -416.643519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.643519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.478601 (E_RNA) where: Base-Base interactions energy: -316.677 where: short stacking energy: -106.500 Base-Backbone interact. energy: 1.924 local terms energy: -107.725964 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -586.238212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.238212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.536786 (E_RNA) where: Base-Base interactions energy: -425.419 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.041 local terms energy: -161.076558 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -49.157 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: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -582.544235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.085195 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.001 local terms energy: -157.122473 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -51.284 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: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -577.297161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.297161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.455710 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.004 local terms energy: -161.892246 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -562.936357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.936357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.137882 (E_RNA) where: Base-Base interactions energy: -413.113 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.001 local terms energy: -150.023789 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.825 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: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -525.439245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.439245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.034701 (E_RNA) where: Base-Base interactions energy: -381.657 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.399 local terms energy: -143.979662 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -42.190 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -531.009260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.009260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.521007 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -141.085 Base-Backbone interact. energy: -0.710 local terms energy: -145.598727 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -499.009210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.009210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.723153 (E_RNA) where: Base-Base interactions energy: -375.781 where: short stacking energy: -141.711 Base-Backbone interact. energy: 2.606 local terms energy: -126.996655 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -490.220436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.220436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.320795 (E_RNA) where: Base-Base interactions energy: -360.453 where: short stacking energy: -131.365 Base-Backbone interact. energy: 0.393 local terms energy: -131.260869 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -419.366629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.366629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.231323 (E_RNA) where: Base-Base interactions energy: -324.594 where: short stacking energy: -111.564 Base-Backbone interact. energy: 2.850 local terms energy: -102.487511 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -421.460528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.460528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.021122 (E_RNA) where: Base-Base interactions energy: -302.768 where: short stacking energy: -98.970 Base-Backbone interact. energy: -0.675 local terms energy: -121.578851 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -578.727463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.727463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.892284 (E_RNA) where: Base-Base interactions energy: -416.264 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.281 local terms energy: -162.348055 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -52.599 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: 163 Temperature: 0.950000 Total energy: -564.593718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.593718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.448291 (E_RNA) where: Base-Base interactions energy: -407.642 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.014 local terms energy: -157.791632 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -49.846 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: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -571.145689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.145689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.436654 (E_RNA) where: Base-Base interactions energy: -418.383 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.016 local terms energy: -153.037413 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -50.923 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: 163 Temperature: 1.050000 Total energy: -560.622941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.622941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.037083 (E_RNA) where: Base-Base interactions energy: -411.119 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.002 local terms energy: -149.915726 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -512.578823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.578823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.887629 (E_RNA) where: Base-Base interactions energy: -367.013 where: short stacking energy: -136.931 Base-Backbone interact. energy: 0.722 local terms energy: -151.596306 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -502.336438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.336438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.756422 (E_RNA) where: Base-Base interactions energy: -376.110 where: short stacking energy: -131.388 Base-Backbone interact. energy: 6.360 local terms energy: -133.506474 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -511.466889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.466889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.072461 (E_RNA) where: Base-Base interactions energy: -377.945 where: short stacking energy: -132.218 Base-Backbone interact. energy: 0.914 local terms energy: -135.041359 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -512.270505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.270505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.931220 (E_RNA) where: Base-Base interactions energy: -377.649 where: short stacking energy: -139.074 Base-Backbone interact. energy: 0.595 local terms energy: -135.876825 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -40.798 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: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -419.774490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.774490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.134547 (E_RNA) where: Base-Base interactions energy: -314.449 where: short stacking energy: -113.276 Base-Backbone interact. energy: -0.174 local terms energy: -110.511450 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -396.767321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.767321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.381554 (E_RNA) where: Base-Base interactions energy: -291.278 where: short stacking energy: -107.492 Base-Backbone interact. energy: 1.165 local terms energy: -116.268252 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 9.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -578.448687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.448687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705035 (E_RNA) where: Base-Base interactions energy: -419.934 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.003 local terms energy: -158.768428 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -570.548819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.548819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.720818 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.008 local terms energy: -146.953394 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -569.587970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.587970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871232 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.005 local terms energy: -152.174628 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -48.322 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: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -571.200506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.200506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523929 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -156.120 Base-Backbone interact. energy: -0.043 local terms energy: -154.048624 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.246 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: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -524.651988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.651988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.521623 (E_RNA) where: Base-Base interactions energy: -378.066 where: short stacking energy: -136.173 Base-Backbone interact. energy: 1.609 local terms energy: -151.034537 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -500.075350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.075350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.802218 (E_RNA) where: Base-Base interactions energy: -373.654 where: short stacking energy: -136.364 Base-Backbone interact. energy: 0.032 local terms energy: -127.179374 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -493.446805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.446805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.679197 (E_RNA) where: Base-Base interactions energy: -355.734 where: short stacking energy: -129.015 Base-Backbone interact. energy: -2.612 local terms energy: -137.333126 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -490.395722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.395722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.669256 (E_RNA) where: Base-Base interactions energy: -367.958 where: short stacking energy: -133.432 Base-Backbone interact. energy: -0.867 local terms energy: -122.844303 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -409.478811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.478811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.797453 (E_RNA) where: Base-Base interactions energy: -312.649 where: short stacking energy: -114.079 Base-Backbone interact. energy: -1.419 local terms energy: -103.729441 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -390.779382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.779382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.101080 (E_RNA) where: Base-Base interactions energy: -287.274 where: short stacking energy: -107.411 Base-Backbone interact. energy: 0.624 local terms energy: -119.496315 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 15.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -578.684547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.159019 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.001 local terms energy: -159.969047 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -576.870687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.870687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.928698 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.003 local terms energy: -161.299951 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -571.798478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.798478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.148143 (E_RNA) where: Base-Base interactions energy: -420.783 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.037 local terms energy: -151.328176 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -556.229027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.229027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.969479 (E_RNA) where: Base-Base interactions energy: -408.385 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.004 local terms energy: -148.580372 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -47.436 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: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -525.032108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.032108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.868608 (E_RNA) where: Base-Base interactions energy: -389.144 where: short stacking energy: -143.503 Base-Backbone interact. energy: 3.173 local terms energy: -140.304857 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -500.417983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.417983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.406614 (E_RNA) where: Base-Base interactions energy: -364.117 where: short stacking energy: -127.879 Base-Backbone interact. energy: 0.163 local terms energy: -137.452326 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -501.123938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.123938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.977110 (E_RNA) where: Base-Base interactions energy: -372.002 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.539 local terms energy: -130.435751 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -486.119545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.119545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.398659 (E_RNA) where: Base-Base interactions energy: -345.893 where: short stacking energy: -121.390 Base-Backbone interact. energy: -0.560 local terms energy: -144.945130 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -401.264020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.264020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.280496 (E_RNA) where: Base-Base interactions energy: -306.149 where: short stacking energy: -111.986 Base-Backbone interact. energy: 1.025 local terms energy: -108.156470 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 12.016 (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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -394.872027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.872027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.044221 (E_RNA) where: Base-Base interactions energy: -303.366 where: short stacking energy: -107.638 Base-Backbone interact. energy: -1.515 local terms energy: -102.163679 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 12.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -586.384800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.514739 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.044 local terms energy: -167.496740 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -50.473 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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -572.876777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.876777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.236435 (E_RNA) where: Base-Base interactions energy: -416.179 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.001 local terms energy: -157.056715 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -566.913002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.913002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.069560 (E_RNA) where: Base-Base interactions energy: -404.568 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.030 local terms energy: -162.471374 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -558.171079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.171079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.404752 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.167 local terms energy: -150.215287 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -47.336 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -526.671340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.671340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.834373 (E_RNA) where: Base-Base interactions energy: -379.913 where: short stacking energy: -138.700 Base-Backbone interact. energy: 1.870 local terms energy: -148.791503 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -498.260569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.260569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.522417 (E_RNA) where: Base-Base interactions energy: -356.400 where: short stacking energy: -130.598 Base-Backbone interact. energy: 3.124 local terms energy: -147.245928 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -36.437 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: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -501.019174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.019174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.504151 (E_RNA) where: Base-Base interactions energy: -365.125 where: short stacking energy: -137.437 Base-Backbone interact. energy: 0.656 local terms energy: -140.299316 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -497.080890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.080890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.548447 (E_RNA) where: Base-Base interactions energy: -369.226 where: short stacking energy: -136.615 Base-Backbone interact. energy: 3.663 local terms energy: -131.985347 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -41.008 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: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -454.722375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.722375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.081160 (E_RNA) where: Base-Base interactions energy: -341.823 where: short stacking energy: -122.613 Base-Backbone interact. energy: 3.736 local terms energy: -123.530715 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -411.672044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.672044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.796514 (E_RNA) where: Base-Base interactions energy: -302.900 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.903 local terms energy: -113.993302 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -588.475243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844165 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.041 local terms energy: -171.222526 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -571.655642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.655642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.360402 (E_RNA) where: Base-Base interactions energy: -409.410 where: short stacking energy: -149.641 Base-Backbone interact. energy: -0.022 local terms energy: -162.928970 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -571.716897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.003518 (E_RNA) where: Base-Base interactions energy: -411.353 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.004 local terms energy: -160.645974 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -50.776 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: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -566.690441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.690441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.865323 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.001 local terms energy: -149.672927 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -522.289836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.289836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.544060 (E_RNA) where: Base-Base interactions energy: -388.166 where: short stacking energy: -139.977 Base-Backbone interact. energy: 0.518 local terms energy: -134.896286 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -36.899 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: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -499.947556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.947556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.068631 (E_RNA) where: Base-Base interactions energy: -366.085 where: short stacking energy: -137.243 Base-Backbone interact. energy: 0.473 local terms energy: -136.455936 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -489.264415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.264415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.587876 (E_RNA) where: Base-Base interactions energy: -359.773 where: short stacking energy: -121.025 Base-Backbone interact. energy: -0.637 local terms energy: -132.178201 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -491.197125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.197125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.118262 (E_RNA) where: Base-Base interactions energy: -366.272 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.578 local terms energy: -125.268358 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -37.764 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: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -443.215351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.215351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.123805 (E_RNA) where: Base-Base interactions energy: -336.941 where: short stacking energy: -123.183 Base-Backbone interact. energy: 2.784 local terms energy: -110.987474 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -443.915026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.915026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.303331 (E_RNA) where: Base-Base interactions energy: -331.033 where: short stacking energy: -119.316 Base-Backbone interact. energy: -0.639 local terms energy: -115.631750 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -37.200 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: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -581.826632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.826632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.070446 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.002 local terms energy: -162.336160 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.869 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: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -577.033100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.033100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425997 (E_RNA) where: Base-Base interactions energy: -414.583 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.000 local terms energy: -162.842765 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.790 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: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -564.477394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.987500 (E_RNA) where: Base-Base interactions energy: -408.427 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.021 local terms energy: -156.539483 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -564.868968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.868968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.358044 (E_RNA) where: Base-Base interactions energy: -410.281 where: short stacking energy: -157.153 Base-Backbone interact. energy: -0.002 local terms energy: -155.074568 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.223 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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -517.592176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.592176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.489837 (E_RNA) where: Base-Base interactions energy: -374.794 where: short stacking energy: -132.995 Base-Backbone interact. energy: 3.482 local terms energy: -147.177359 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -513.894240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.894240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.429795 (E_RNA) where: Base-Base interactions energy: -371.738 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.761 local terms energy: -141.931183 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -488.011035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.011035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.137745 (E_RNA) where: Base-Base interactions energy: -358.116 where: short stacking energy: -130.913 Base-Backbone interact. energy: -0.119 local terms energy: -134.902786 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -488.637171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.637171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.930737 (E_RNA) where: Base-Base interactions energy: -360.544 where: short stacking energy: -132.780 Base-Backbone interact. energy: 0.321 local terms energy: -132.707959 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 4.294 (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: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -450.113812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.113812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.800364 (E_RNA) where: Base-Base interactions energy: -338.142 where: short stacking energy: -123.998 Base-Backbone interact. energy: 2.191 local terms energy: -117.850141 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -38.914 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: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -440.048135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.048135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.164073 (E_RNA) where: Base-Base interactions energy: -318.904 where: short stacking energy: -119.306 Base-Backbone interact. energy: -0.151 local terms energy: -126.108662 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 5.116 (S_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: 169 Temperature: 0.900000 Total energy: -579.827448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.827448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.990460 (E_RNA) where: Base-Base interactions energy: -417.450 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.001 local terms energy: -162.540321 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.775 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: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -564.787773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.787773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.958372 (E_RNA) where: Base-Base interactions energy: -405.442 where: short stacking energy: -153.476 Base-Backbone interact. energy: -0.004 local terms energy: -159.512179 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -48.760 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: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -570.232605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.232605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.380190 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.003 local terms energy: -146.013916 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -580.577106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.577106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.683354 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.017 local terms energy: -158.577498 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -528.593644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.303341 (E_RNA) where: Base-Base interactions energy: -379.599 where: short stacking energy: -147.071 Base-Backbone interact. energy: 0.800 local terms energy: -150.505243 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -41.765 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: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -506.200885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.200885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.379165 (E_RNA) where: Base-Base interactions energy: -372.737 where: short stacking energy: -140.864 Base-Backbone interact. energy: 0.615 local terms energy: -138.257689 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -38.141 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: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -511.868542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.868542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.351598 (E_RNA) where: Base-Base interactions energy: -375.259 where: short stacking energy: -133.685 Base-Backbone interact. energy: 0.778 local terms energy: -137.871232 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -37.478 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: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -493.832198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.832198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.063715 (E_RNA) where: Base-Base interactions energy: -362.894 where: short stacking energy: -135.368 Base-Backbone interact. energy: -1.154 local terms energy: -131.016499 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -463.947267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.947267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.843442 (E_RNA) where: Base-Base interactions energy: -341.386 where: short stacking energy: -130.910 Base-Backbone interact. energy: 1.452 local terms energy: -129.909095 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -454.986888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.986888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.185761 (E_RNA) where: Base-Base interactions energy: -328.366 where: short stacking energy: -126.737 Base-Backbone interact. energy: -0.196 local terms energy: -132.560450 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -585.447700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.447700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.627517 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.292 local terms energy: -164.259006 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.655 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: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -569.265815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.265815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.593266 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.001 local terms energy: -155.266040 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -575.702519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.702519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.874658 (E_RNA) where: Base-Base interactions energy: -423.104 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.001 local terms energy: -155.285848 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -52.681 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -558.539580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.539580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.022441 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.001 local terms energy: -152.885118 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -48.619 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -516.363207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.363207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.655031 (E_RNA) where: Base-Base interactions energy: -369.786 where: short stacking energy: -138.049 Base-Backbone interact. energy: 2.729 local terms energy: -150.598476 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -519.179383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.179383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.246496 (E_RNA) where: Base-Base interactions energy: -383.003 where: short stacking energy: -136.216 Base-Backbone interact. energy: 2.436 local terms energy: -138.988421 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -510.007873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.007873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.799998 (E_RNA) where: Base-Base interactions energy: -383.649 where: short stacking energy: -142.037 Base-Backbone interact. energy: 0.198 local terms energy: -129.348940 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -491.249723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.249723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.898635 (E_RNA) where: Base-Base interactions energy: -367.778 where: short stacking energy: -130.984 Base-Backbone interact. energy: -1.012 local terms energy: -125.108661 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -472.835624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.835624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.766892 (E_RNA) where: Base-Base interactions energy: -356.690 where: short stacking energy: -130.598 Base-Backbone interact. energy: 0.884 local terms energy: -118.960831 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -457.796304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.796304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.895421 (E_RNA) where: Base-Base interactions energy: -341.873 where: short stacking energy: -121.764 Base-Backbone interact. energy: -1.127 local terms energy: -121.894518 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 7.099 (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: 171 Temperature: 0.900000 Total energy: -590.428808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.428808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.728550 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.001 local terms energy: -168.794515 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -579.669655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.669655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.887838 (E_RNA) where: Base-Base interactions energy: -418.813 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.006 local terms energy: -162.030519 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -568.636517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.636517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.849846 (E_RNA) where: Base-Base interactions energy: -427.437 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.007 local terms energy: -141.405557 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -565.966591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.966591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.401018 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.001 local terms energy: -146.014757 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -49.372 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: 171 Temperature: 1.100000 Total energy: -534.511639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.511639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.860749 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -146.997 Base-Backbone interact. energy: -0.787 local terms energy: -148.371953 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -511.287159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.287159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.183374 (E_RNA) where: Base-Base interactions energy: -384.157 where: short stacking energy: -140.878 Base-Backbone interact. energy: 5.676 local terms energy: -133.786157 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -503.232496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.232496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.272872 (E_RNA) where: Base-Base interactions energy: -373.537 where: short stacking energy: -136.387 Base-Backbone interact. energy: -0.796 local terms energy: -129.939854 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -40.405 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: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -485.420501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.420501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.726990 (E_RNA) where: Base-Base interactions energy: -355.803 where: short stacking energy: -127.175 Base-Backbone interact. energy: 4.073 local terms energy: -136.997013 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -473.066755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.066755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.312816 (E_RNA) where: Base-Base interactions energy: -347.097 where: short stacking energy: -129.135 Base-Backbone interact. energy: -0.455 local terms energy: -131.077656 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -461.193512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.193512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.616395 (E_RNA) where: Base-Base interactions energy: -356.162 where: short stacking energy: -127.265 Base-Backbone interact. energy: -1.446 local terms energy: -113.009259 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 9.423 (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: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -597.243881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.243881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.603157 (E_RNA) where: Base-Base interactions energy: -430.719 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.000 local terms energy: -166.883727 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -584.009851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.009851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482083 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.006 local terms energy: -166.848976 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -560.589385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.589385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.982890 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.001 local terms energy: -138.837098 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.903 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: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -562.587658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.587658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.848870 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.287 local terms energy: -152.686343 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -528.209157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.209157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.015826 (E_RNA) where: Base-Base interactions energy: -381.556 where: short stacking energy: -144.567 Base-Backbone interact. energy: -0.361 local terms energy: -147.099320 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -510.722152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.722152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.336110 (E_RNA) where: Base-Base interactions energy: -378.123 where: short stacking energy: -137.339 Base-Backbone interact. energy: 4.329 local terms energy: -139.284249 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -495.074880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.074880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.475520 (E_RNA) where: Base-Base interactions energy: -360.309 where: short stacking energy: -136.809 Base-Backbone interact. energy: -0.965 local terms energy: -139.382552 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -489.025907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.025907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.570451 (E_RNA) where: Base-Base interactions energy: -351.821 where: short stacking energy: -131.712 Base-Backbone interact. energy: -1.753 local terms energy: -136.996514 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -39.401 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: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -464.566402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.566402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.706378 (E_RNA) where: Base-Base interactions energy: -348.513 where: short stacking energy: -130.323 Base-Backbone interact. energy: -0.645 local terms energy: -122.190324 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -452.081053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.081053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.980122 (E_RNA) where: Base-Base interactions energy: -325.575 where: short stacking energy: -117.158 Base-Backbone interact. energy: 1.853 local terms energy: -135.258293 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -588.572842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.572842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.910340 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.005 local terms energy: -163.417042 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -46.267 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: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -578.280687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.280687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.487916 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.001 local terms energy: -163.945055 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -567.330857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.330857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.592458 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.002 local terms energy: -147.185480 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -566.399367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.399367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.167220 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.587 local terms energy: -159.135000 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -49.880 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: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -515.347415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.347415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.358406 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -134.853 Base-Backbone interact. energy: -0.278 local terms energy: -145.042445 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -501.784653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.784653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.444620 (E_RNA) where: Base-Base interactions energy: -366.134 where: short stacking energy: -128.599 Base-Backbone interact. energy: -0.018 local terms energy: -139.905235 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -509.802460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.802460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.303211 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -139.973 Base-Backbone interact. energy: 1.585 local terms energy: -135.883426 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -492.353575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.353575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.010440 (E_RNA) where: Base-Base interactions energy: -364.569 where: short stacking energy: -139.379 Base-Backbone interact. energy: 0.136 local terms energy: -130.578153 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -40.982 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: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -458.987072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.987072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.872710 (E_RNA) where: Base-Base interactions energy: -332.540 where: short stacking energy: -120.752 Base-Backbone interact. energy: -0.654 local terms energy: -131.513452 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 4.886 (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: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -468.447924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.447924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.159334 (E_RNA) where: Base-Base interactions energy: -356.842 where: short stacking energy: -128.606 Base-Backbone interact. energy: -0.726 local terms energy: -113.591683 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 2.711 (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: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -589.139329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.139329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.818320 (E_RNA) where: Base-Base interactions energy: -426.191 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.001 local terms energy: -163.626773 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -577.855837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.855837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.317654 (E_RNA) where: Base-Base interactions energy: -419.590 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.001 local terms energy: -158.727432 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -571.276794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.276794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.844316 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.217 local terms energy: -153.416652 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -49.788 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: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -555.992810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.992810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.396727 (E_RNA) where: Base-Base interactions energy: -407.591 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.001 local terms energy: -149.417159 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -513.559054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.559054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.460224 (E_RNA) where: Base-Base interactions energy: -383.966 where: short stacking energy: -139.341 Base-Backbone interact. energy: 1.127 local terms energy: -133.344081 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -514.030627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.030627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.601305 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -137.525 Base-Backbone interact. energy: -0.426 local terms energy: -134.845977 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 4.571 (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: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -508.547218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.547218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.001520 (E_RNA) where: Base-Base interactions energy: -381.477 where: short stacking energy: -139.831 Base-Backbone interact. energy: 1.133 local terms energy: -128.657056 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -494.898824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.898824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.734567 (E_RNA) where: Base-Base interactions energy: -360.310 where: short stacking energy: -131.574 Base-Backbone interact. energy: 0.956 local terms energy: -136.460615 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -476.116469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.116469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.835530 (E_RNA) where: Base-Base interactions energy: -354.349 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.563 local terms energy: -124.923503 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 3.719 (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: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -447.754538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.754538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.193297 (E_RNA) where: Base-Base interactions energy: -332.252 where: short stacking energy: -130.434 Base-Backbone interact. energy: -0.914 local terms energy: -119.027446 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -587.177976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.177976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.398354 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.279 local terms energy: -170.215083 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -578.087753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.087753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.447068 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.004 local terms energy: -161.645253 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -573.702411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.702411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.001887 (E_RNA) where: Base-Base interactions energy: -412.181 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.003 local terms energy: -161.817190 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.048 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: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -559.493294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.493294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.760196 (E_RNA) where: Base-Base interactions energy: -413.125 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.007 local terms energy: -146.901090 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -516.851059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.851059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.260493 (E_RNA) where: Base-Base interactions energy: -382.581 where: short stacking energy: -135.587 Base-Backbone interact. energy: -1.552 local terms energy: -133.127726 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -512.748244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.748244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.675183 (E_RNA) where: Base-Base interactions energy: -373.383 where: short stacking energy: -130.362 Base-Backbone interact. energy: -1.372 local terms energy: -140.919804 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -501.484925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.484925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.089069 (E_RNA) where: Base-Base interactions energy: -368.855 where: short stacking energy: -131.721 Base-Backbone interact. energy: 0.729 local terms energy: -133.962409 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -40.183 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -490.951257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.951257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.753319 (E_RNA) where: Base-Base interactions energy: -353.461 where: short stacking energy: -136.891 Base-Backbone interact. energy: -1.411 local terms energy: -138.201172 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -479.497400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.497400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.420356 (E_RNA) where: Base-Base interactions energy: -367.013 where: short stacking energy: -135.402 Base-Backbone interact. energy: -0.583 local terms energy: -113.647298 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -433.304400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.304400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.077859 (E_RNA) where: Base-Base interactions energy: -317.210 where: short stacking energy: -119.122 Base-Backbone interact. energy: -0.065 local terms energy: -120.803392 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -577.900031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.900031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200280 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.002 local terms energy: -160.273411 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -581.729825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.729825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.839912 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.241 local terms energy: -164.223657 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.863 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -567.251650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.251650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.538696 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.006 local terms energy: -157.445473 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.358 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: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -562.513891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.513891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.752974 (E_RNA) where: Base-Base interactions energy: -409.682 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.241 local terms energy: -152.883551 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -503.470697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.470697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.941067 (E_RNA) where: Base-Base interactions energy: -364.550 where: short stacking energy: -128.849 Base-Backbone interact. energy: 1.081 local terms energy: -141.471880 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -508.573001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.573001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.550788 (E_RNA) where: Base-Base interactions energy: -374.705 where: short stacking energy: -141.097 Base-Backbone interact. energy: -0.328 local terms energy: -138.517900 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -38.887 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: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -506.969402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.969402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.028777 (E_RNA) where: Base-Base interactions energy: -380.523 where: short stacking energy: -140.465 Base-Backbone interact. energy: -0.398 local terms energy: -127.108129 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -498.988183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.988183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.810029 (E_RNA) where: Base-Base interactions energy: -356.713 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.022 local terms energy: -146.321861 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -458.135785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.135785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.136287 (E_RNA) where: Base-Base interactions energy: -346.470 where: short stacking energy: -126.882 Base-Backbone interact. energy: -1.184 local terms energy: -113.482772 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -465.774526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.774526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.176640 (E_RNA) where: Base-Base interactions energy: -348.907 where: short stacking energy: -131.605 Base-Backbone interact. energy: 0.955 local terms energy: -120.224653 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -594.849586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.849586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.248634 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.002 local terms energy: -168.723844 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -578.675204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.675204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.878701 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.000 local terms energy: -161.207188 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -561.004125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.004125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.338002 (E_RNA) where: Base-Base interactions energy: -406.819 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.002 local terms energy: -154.793970 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -565.781649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.781649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122270 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.006 local terms energy: -150.102320 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.976 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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -515.650769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.650769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.222724 (E_RNA) where: Base-Base interactions energy: -370.292 where: short stacking energy: -138.567 Base-Backbone interact. energy: -0.855 local terms energy: -145.075520 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -507.854403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.854403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.067344 (E_RNA) where: Base-Base interactions energy: -375.197 where: short stacking energy: -140.000 Base-Backbone interact. energy: 1.549 local terms energy: -135.419871 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -497.914128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.914128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.607731 (E_RNA) where: Base-Base interactions energy: -361.089 where: short stacking energy: -136.971 Base-Backbone interact. energy: -1.552 local terms energy: -137.966414 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -485.903466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.903466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.061554 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -130.904 Base-Backbone interact. energy: 3.757 local terms energy: -127.708824 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -479.766520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.766520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.533512 (E_RNA) where: Base-Base interactions energy: -348.216 where: short stacking energy: -125.234 Base-Backbone interact. energy: -0.959 local terms energy: -132.358948 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -453.813009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.813009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.787360 (E_RNA) where: Base-Base interactions energy: -336.467 where: short stacking energy: -121.747 Base-Backbone interact. energy: -0.477 local terms energy: -118.843191 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -586.784385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.784385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.930395 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.049 local terms energy: -167.357395 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -579.112339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.112339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216970 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.055 local terms energy: -163.424734 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -50.678 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: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -571.626962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.626962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.855344 (E_RNA) where: Base-Base interactions energy: -407.543 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.001 local terms energy: -164.436933 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -580.068389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.068389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.207949 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.003 local terms energy: -165.236583 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -531.213255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.213255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.760459 (E_RNA) where: Base-Base interactions energy: -385.482 where: short stacking energy: -146.781 Base-Backbone interact. energy: 2.835 local terms energy: -151.113032 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -510.527039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.527039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.989522 (E_RNA) where: Base-Base interactions energy: -367.651 where: short stacking energy: -135.106 Base-Backbone interact. energy: 2.093 local terms energy: -145.431352 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -40.183 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: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -492.919778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.919778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.450354 (E_RNA) where: Base-Base interactions energy: -362.326 where: short stacking energy: -135.311 Base-Backbone interact. energy: 2.142 local terms energy: -133.266524 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -488.589280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.589280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.964302 (E_RNA) where: Base-Base interactions energy: -365.127 where: short stacking energy: -133.161 Base-Backbone interact. energy: 4.484 local terms energy: -128.375959 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -448.572510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.572510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.648415 (E_RNA) where: Base-Base interactions energy: -333.600 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.666 local terms energy: -115.382778 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -445.634163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.634163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.826242 (E_RNA) where: Base-Base interactions energy: -331.624 where: short stacking energy: -123.148 Base-Backbone interact. energy: -0.763 local terms energy: -114.439193 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -588.012046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.012046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.341968 (E_RNA) where: Base-Base interactions energy: -428.862 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.001 local terms energy: -159.479319 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.643 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: 179 Temperature: 0.950000 Total energy: -582.067089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.201164 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.001 local terms energy: -160.545567 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -50.808 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: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -578.839392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.839392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.231606 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.002 local terms energy: -160.212616 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -569.218550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.218550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.709957 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.002 local terms energy: -159.261278 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -524.652529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.652529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.469650 (E_RNA) where: Base-Base interactions energy: -387.633 where: short stacking energy: -143.424 Base-Backbone interact. energy: 1.130 local terms energy: -139.966681 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -43.480 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: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -515.982049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.982049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.281142 (E_RNA) where: Base-Base interactions energy: -373.797 where: short stacking energy: -131.143 Base-Backbone interact. energy: 1.935 local terms energy: -144.419732 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -500.144501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.144501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.883543 (E_RNA) where: Base-Base interactions energy: -363.763 where: short stacking energy: -138.304 Base-Backbone interact. energy: -0.390 local terms energy: -137.730685 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -509.091821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.091821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.874854 (E_RNA) where: Base-Base interactions energy: -382.979 where: short stacking energy: -142.626 Base-Backbone interact. energy: 3.936 local terms energy: -135.183882 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -472.332426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.332426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.579750 (E_RNA) where: Base-Base interactions energy: -355.484 where: short stacking energy: -132.748 Base-Backbone interact. energy: -0.028 local terms energy: -119.067708 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -462.428633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.428633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.943704 (E_RNA) where: Base-Base interactions energy: -348.637 where: short stacking energy: -118.274 Base-Backbone interact. energy: -0.747 local terms energy: -119.559697 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -583.563238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.563238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.865900 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.091 local terms energy: -157.350856 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.078 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -579.502007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.502007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670208 (E_RNA) where: Base-Base interactions energy: -416.563 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.006 local terms energy: -163.101100 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -50.527 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -565.616609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.616609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.759882 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.077 local terms energy: -152.161814 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -50.607 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: 180 Temperature: 1.050000 Total energy: -570.060516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.684837 (E_RNA) where: Base-Base interactions energy: -419.208 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.006 local terms energy: -151.471347 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -48.665 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: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -518.978137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.978137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.094069 (E_RNA) where: Base-Base interactions energy: -378.088 where: short stacking energy: -134.764 Base-Backbone interact. energy: 1.395 local terms energy: -144.400864 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -512.413456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.413456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.433816 (E_RNA) where: Base-Base interactions energy: -383.565 where: short stacking energy: -137.007 Base-Backbone interact. energy: 2.224 local terms energy: -132.092306 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -508.271756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.271756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.090844 (E_RNA) where: Base-Base interactions energy: -374.727 where: short stacking energy: -138.917 Base-Backbone interact. energy: 3.492 local terms energy: -137.856110 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -38.017 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: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -477.173320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.173320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.287549 (E_RNA) where: Base-Base interactions energy: -360.082 where: short stacking energy: -135.630 Base-Backbone interact. energy: -0.435 local terms energy: -118.770837 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -476.564680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.564680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.819048 (E_RNA) where: Base-Base interactions energy: -343.361 where: short stacking energy: -128.754 Base-Backbone interact. energy: -0.141 local terms energy: -136.317596 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -446.838302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.838302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.018222 (E_RNA) where: Base-Base interactions energy: -337.574 where: short stacking energy: -113.626 Base-Backbone interact. energy: 4.060 local terms energy: -114.504977 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -577.183420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.183420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.411264 (E_RNA) where: Base-Base interactions energy: -416.277 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.001 local terms energy: -161.980928 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -581.056570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.056570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.222655 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.001 local terms energy: -157.757703 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -573.950180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283043 (E_RNA) where: Base-Base interactions energy: -407.868 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.005 local terms energy: -166.410890 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -567.217327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.217327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.694620 (E_RNA) where: Base-Base interactions energy: -413.404 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.003 local terms energy: -154.287414 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.518 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: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -516.032001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.032001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.180368 (E_RNA) where: Base-Base interactions energy: -371.102 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.154 local terms energy: -146.924807 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -40.657 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: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -511.573650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.573650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.060346 (E_RNA) where: Base-Base interactions energy: -380.823 where: short stacking energy: -144.382 Base-Backbone interact. energy: 4.979 local terms energy: -136.215768 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -38.600 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: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -500.433894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.433894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.975001 (E_RNA) where: Base-Base interactions energy: -369.575 where: short stacking energy: -132.414 Base-Backbone interact. energy: 1.153 local terms energy: -132.552846 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -41.505 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: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -480.309558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.309558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.749511 (E_RNA) where: Base-Base interactions energy: -339.527 where: short stacking energy: -127.458 Base-Backbone interact. energy: -0.520 local terms energy: -145.702954 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -484.979889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.979889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.440378 (E_RNA) where: Base-Base interactions energy: -359.714 where: short stacking energy: -130.799 Base-Backbone interact. energy: 0.406 local terms energy: -129.131638 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -449.854960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.854960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.514845 (E_RNA) where: Base-Base interactions energy: -326.357 where: short stacking energy: -127.320 Base-Backbone interact. energy: 0.453 local terms energy: -127.610337 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -38.062 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: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -580.828761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.828761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190241 (E_RNA) where: Base-Base interactions energy: -417.708 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.011 local terms energy: -163.471795 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -566.677542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.677542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.867824 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.005 local terms energy: -160.445422 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -574.569228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.569228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.787607 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.125 local terms energy: -163.759584 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.218 (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: 182 Temperature: 1.050000 Total energy: -567.391070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.391070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.756792 (E_RNA) where: Base-Base interactions energy: -405.957 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.016 local terms energy: -161.784143 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -52.175 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: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -525.624955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.624955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.806459 (E_RNA) where: Base-Base interactions energy: -387.850 where: short stacking energy: -141.870 Base-Backbone interact. energy: -0.555 local terms energy: -138.704721 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -522.783463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.783463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.487423 (E_RNA) where: Base-Base interactions energy: -386.536 where: short stacking energy: -138.284 Base-Backbone interact. energy: -1.022 local terms energy: -135.929512 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -500.622499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.622499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.409226 (E_RNA) where: Base-Base interactions energy: -374.280 where: short stacking energy: -134.600 Base-Backbone interact. energy: 0.621 local terms energy: -127.750815 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -36.611 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: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -484.236164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.236164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.716070 (E_RNA) where: Base-Base interactions energy: -355.661 where: short stacking energy: -138.032 Base-Backbone interact. energy: -1.258 local terms energy: -129.797118 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -42.082 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: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -465.323825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.323825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.039778 (E_RNA) where: Base-Base interactions energy: -363.135 where: short stacking energy: -129.261 Base-Backbone interact. energy: -1.728 local terms energy: -103.177412 where: bonds (distance) C4'-P energy: -10.022 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -433.891918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.891918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.660619 (E_RNA) where: Base-Base interactions energy: -314.129 where: short stacking energy: -113.045 Base-Backbone interact. energy: -0.888 local terms energy: -126.643278 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -577.637788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.637788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.388363 (E_RNA) where: Base-Base interactions energy: -414.382 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.001 local terms energy: -164.005693 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -49.614 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: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -580.155009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.652052 (E_RNA) where: Base-Base interactions energy: -414.918 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.001 local terms energy: -165.733491 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -51.356 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: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -566.015509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.015509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.249990 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.067 local terms energy: -154.596275 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -572.703769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.703769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.956340 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.004 local terms energy: -152.636597 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -515.328111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.328111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.149282 (E_RNA) where: Base-Base interactions energy: -383.360 where: short stacking energy: -139.076 Base-Backbone interact. energy: 2.941 local terms energy: -135.731031 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -518.017520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.017520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.559250 (E_RNA) where: Base-Base interactions energy: -378.981 where: short stacking energy: -139.040 Base-Backbone interact. energy: 2.384 local terms energy: -141.962299 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -508.101529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.101529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.607669 (E_RNA) where: Base-Base interactions energy: -372.535 where: short stacking energy: -139.043 Base-Backbone interact. energy: 0.327 local terms energy: -136.399551 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -37.550 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: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -487.672562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.672562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.708961 (E_RNA) where: Base-Base interactions energy: -372.778 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.706 local terms energy: -116.084476 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -467.444904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.444904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.896903 (E_RNA) where: Base-Base interactions energy: -343.626 where: short stacking energy: -125.041 Base-Backbone interact. energy: -0.397 local terms energy: -127.873411 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -418.225542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.225542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.845094 (E_RNA) where: Base-Base interactions energy: -327.076 where: short stacking energy: -115.205 Base-Backbone interact. energy: -0.674 local terms energy: -100.095108 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 9.620 (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: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -589.917218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.917218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.198018 (E_RNA) where: Base-Base interactions energy: -421.963 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.000 local terms energy: -168.234901 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -580.474173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.474173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.767034 (E_RNA) where: Base-Base interactions energy: -423.130 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.282 local terms energy: -157.354646 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -565.502146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.856581 (E_RNA) where: Base-Base interactions energy: -406.988 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.003 local terms energy: -159.448695 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -567.270552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.270552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.517638 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.012 local terms energy: -154.055993 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -512.337409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.337409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.217109 (E_RNA) where: Base-Base interactions energy: -371.765 where: short stacking energy: -137.907 Base-Backbone interact. energy: 0.072 local terms energy: -143.523693 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -38.915 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: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -497.336523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.336523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.549724 (E_RNA) where: Base-Base interactions energy: -370.229 where: short stacking energy: -135.200 Base-Backbone interact. energy: 3.014 local terms energy: -134.061189 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -506.823909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.823909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.412113 (E_RNA) where: Base-Base interactions energy: -372.163 where: short stacking energy: -133.506 Base-Backbone interact. energy: 2.529 local terms energy: -137.778201 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -482.872641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.872641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.597472 (E_RNA) where: Base-Base interactions energy: -356.774 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.536 local terms energy: -128.288063 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 2.725 (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: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -470.972301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.972301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.008903 (E_RNA) where: Base-Base interactions energy: -355.012 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.097 local terms energy: -117.900370 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -412.134782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.134782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.433358 (E_RNA) where: Base-Base interactions energy: -312.363 where: short stacking energy: -107.789 Base-Backbone interact. energy: -0.421 local terms energy: -103.649624 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -591.645260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.645260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.868598 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.813 local terms energy: -165.766213 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -574.369161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.369161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.508953 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.002 local terms energy: -157.404065 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -579.806123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.806123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.056592 (E_RNA) where: Base-Base interactions energy: -421.288 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.001 local terms energy: -158.767603 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -568.120644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.120644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.319422 (E_RNA) where: Base-Base interactions energy: -408.973 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.465 local terms energy: -159.822197 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -524.098187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.098187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.572270 (E_RNA) where: Base-Base interactions energy: -390.362 where: short stacking energy: -139.844 Base-Backbone interact. energy: 0.786 local terms energy: -134.996455 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -523.836478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.836478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.811999 (E_RNA) where: Base-Base interactions energy: -383.450 where: short stacking energy: -132.809 Base-Backbone interact. energy: 0.542 local terms energy: -141.903718 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -40.368 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: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -511.318216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.318216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.746833 (E_RNA) where: Base-Base interactions energy: -379.914 where: short stacking energy: -143.614 Base-Backbone interact. energy: -0.711 local terms energy: -131.122192 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -47.480 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: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -486.359530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.359530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.390567 (E_RNA) where: Base-Base interactions energy: -371.823 where: short stacking energy: -132.679 Base-Backbone interact. energy: 2.537 local terms energy: -118.104957 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -38.107 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: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -456.396092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.396092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.971599 (E_RNA) where: Base-Base interactions energy: -333.120 where: short stacking energy: -115.021 Base-Backbone interact. energy: -2.372 local terms energy: -124.480211 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 3.576 (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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -448.665418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.665418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.992701 (E_RNA) where: Base-Base interactions energy: -327.667 where: short stacking energy: -113.625 Base-Backbone interact. energy: -0.954 local terms energy: -123.371751 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -577.671228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776983 (E_RNA) where: Base-Base interactions energy: -417.379 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.002 local terms energy: -160.396106 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -576.833036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.833036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.141114 (E_RNA) where: Base-Base interactions energy: -414.212 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.000 local terms energy: -164.297129 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -566.855780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.855780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.190199 (E_RNA) where: Base-Base interactions energy: -407.922 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.001 local terms energy: -159.266889 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -561.651498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.651498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.219373 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -154.071 Base-Backbone interact. energy: -0.001 local terms energy: -156.965571 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.568 (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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -508.636840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.636840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.850581 (E_RNA) where: Base-Base interactions energy: -379.637 where: short stacking energy: -135.183 Base-Backbone interact. energy: -1.440 local terms energy: -129.773229 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -509.730216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.730216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.067320 (E_RNA) where: Base-Base interactions energy: -363.733 where: short stacking energy: -135.106 Base-Backbone interact. energy: 1.739 local terms energy: -149.445025 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -504.911380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.911380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.758198 (E_RNA) where: Base-Base interactions energy: -381.291 where: short stacking energy: -141.615 Base-Backbone interact. energy: -0.154 local terms energy: -124.313774 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -505.164025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.164025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.769928 (E_RNA) where: Base-Base interactions energy: -364.224 where: short stacking energy: -134.107 Base-Backbone interact. energy: 0.335 local terms energy: -143.881001 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -475.401153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.401153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.350571 (E_RNA) where: Base-Base interactions energy: -353.344 where: short stacking energy: -124.905 Base-Backbone interact. energy: 0.030 local terms energy: -124.036017 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -473.566550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.566550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.108722 (E_RNA) where: Base-Base interactions energy: -351.443 where: short stacking energy: -129.265 Base-Backbone interact. energy: 0.477 local terms energy: -124.143069 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -574.764247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.089151 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.480 local terms energy: -153.116080 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -51.153 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: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -576.514626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.514626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.139741 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.002 local terms energy: -153.129533 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -50.104 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: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -578.139016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.139016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.448498 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.011 local terms energy: -163.330810 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -560.893437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.893437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.602074 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.001 local terms energy: -155.464195 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -521.586063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.586063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.289155 (E_RNA) where: Base-Base interactions energy: -382.398 where: short stacking energy: -139.414 Base-Backbone interact. energy: -1.047 local terms energy: -138.844073 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -38.248 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: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -522.024456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.024456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.378224 (E_RNA) where: Base-Base interactions energy: -380.337 where: short stacking energy: -137.641 Base-Backbone interact. energy: -0.176 local terms energy: -141.864798 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -506.512688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.512688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.676173 (E_RNA) where: Base-Base interactions energy: -371.794 where: short stacking energy: -129.105 Base-Backbone interact. energy: 1.680 local terms energy: -138.102979 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -483.984338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.984338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.170231 (E_RNA) where: Base-Base interactions energy: -355.507 where: short stacking energy: -125.250 Base-Backbone interact. energy: -0.944 local terms energy: -128.719213 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -475.368995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.368995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.247933 (E_RNA) where: Base-Base interactions energy: -347.982 where: short stacking energy: -129.217 Base-Backbone interact. energy: 0.705 local terms energy: -128.971450 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -467.619473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.619473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.905195 (E_RNA) where: Base-Base interactions energy: -344.866 where: short stacking energy: -114.161 Base-Backbone interact. energy: 0.693 local terms energy: -123.731954 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -586.420007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.420007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.857069 (E_RNA) where: Base-Base interactions energy: -416.339 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.001 local terms energy: -170.516904 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -49.969 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: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -575.158385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.158385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.862562 (E_RNA) where: Base-Base interactions energy: -415.661 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.001 local terms energy: -160.200197 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -567.273832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.273832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715853 (E_RNA) where: Base-Base interactions energy: -412.153 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.005 local terms energy: -155.558050 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -49.116 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -569.698234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.698234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.618576 (E_RNA) where: Base-Base interactions energy: -410.400 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.010 local terms energy: -160.208822 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -52.066 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: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -514.592231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.592231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.044324 (E_RNA) where: Base-Base interactions energy: -377.673 where: short stacking energy: -139.892 Base-Backbone interact. energy: -0.131 local terms energy: -137.240309 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -37.376 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: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -509.647828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.647828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.805058 (E_RNA) where: Base-Base interactions energy: -374.113 where: short stacking energy: -137.815 Base-Backbone interact. energy: -0.089 local terms energy: -136.602944 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -504.575297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.575297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.039286 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -138.592 Base-Backbone interact. energy: 2.373 local terms energy: -131.777590 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -492.381612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.381612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.939482 (E_RNA) where: Base-Base interactions energy: -357.703 where: short stacking energy: -129.612 Base-Backbone interact. energy: -0.319 local terms energy: -136.918077 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -483.825572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.825572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.229402 (E_RNA) where: Base-Base interactions energy: -357.584 where: short stacking energy: -132.870 Base-Backbone interact. energy: -0.617 local terms energy: -129.028348 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 3.404 (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: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -470.782248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.782248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.357558 (E_RNA) where: Base-Base interactions energy: -339.827 where: short stacking energy: -116.632 Base-Backbone interact. energy: -2.495 local terms energy: -131.035668 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -589.699310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.699310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.832147 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.001 local terms energy: -166.909862 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -585.005621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.005621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.200366 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.125 local terms energy: -168.439894 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -566.568720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.568720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.750708 (E_RNA) where: Base-Base interactions energy: -416.221 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.002 local terms energy: -151.129537 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -571.201636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.201636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.577045 (E_RNA) where: Base-Base interactions energy: -414.312 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.001 local terms energy: -157.264328 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -49.964 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -514.887057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.887057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.387493 (E_RNA) where: Base-Base interactions energy: -386.085 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.335 local terms energy: -128.967415 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -504.298688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.298688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.774323 (E_RNA) where: Base-Base interactions energy: -366.655 where: short stacking energy: -131.351 Base-Backbone interact. energy: -0.509 local terms energy: -141.181797 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -492.661441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.661441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.606630 (E_RNA) where: Base-Base interactions energy: -365.435 where: short stacking energy: -134.996 Base-Backbone interact. energy: 0.286 local terms energy: -128.457010 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -480.389715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.389715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.434351 (E_RNA) where: Base-Base interactions energy: -348.258 where: short stacking energy: -127.804 Base-Backbone interact. energy: -0.068 local terms energy: -134.108905 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -489.072082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.072082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.381456 (E_RNA) where: Base-Base interactions energy: -353.542 where: short stacking energy: -132.787 Base-Backbone interact. energy: -1.028 local terms energy: -138.811379 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -472.919263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.919263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.213043 (E_RNA) where: Base-Base interactions energy: -354.873 where: short stacking energy: -131.893 Base-Backbone interact. energy: -0.099 local terms energy: -119.241046 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -578.198853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.198853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.476286 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.026 local terms energy: -167.885208 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.099 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -584.967250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.967250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.428775 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.000 local terms energy: -165.493951 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -576.824368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.824368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.112409 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.001 local terms energy: -162.647093 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -570.567731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.567731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.767820 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.003 local terms energy: -160.558966 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -516.519015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.519015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.185270 (E_RNA) where: Base-Base interactions energy: -375.181 where: short stacking energy: -139.809 Base-Backbone interact. energy: -1.027 local terms energy: -141.509280 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -529.680504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.680504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164687 (E_RNA) where: Base-Base interactions energy: -401.037 where: short stacking energy: -142.000 Base-Backbone interact. energy: 0.577 local terms energy: -129.972220 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -484.497767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.497767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.938392 (E_RNA) where: Base-Base interactions energy: -355.933 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.788 local terms energy: -129.217671 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -483.847635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.847635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.735025 (E_RNA) where: Base-Base interactions energy: -366.382 where: short stacking energy: -130.888 Base-Backbone interact. energy: -0.014 local terms energy: -120.338788 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 2.887 (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: 190 Temperature: 1.300000 Total energy: -472.614648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.614648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.840743 (E_RNA) where: Base-Base interactions energy: -354.357 where: short stacking energy: -131.159 Base-Backbone interact. energy: 3.247 local terms energy: -122.730323 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -469.352648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.352648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.875346 (E_RNA) where: Base-Base interactions energy: -343.172 where: short stacking energy: -129.814 Base-Backbone interact. energy: -0.603 local terms energy: -127.101134 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -577.773155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.773155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378336 (E_RNA) where: Base-Base interactions energy: -412.706 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.001 local terms energy: -165.670625 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -49.976 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: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -586.486243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.486243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.678410 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.004 local terms energy: -163.504508 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -576.680016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.680016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.083177 (E_RNA) where: Base-Base interactions energy: -413.970 where: short stacking energy: -159.859 Base-Backbone interact. energy: 1.148 local terms energy: -164.394904 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -566.953576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.953576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.191145 (E_RNA) where: Base-Base interactions energy: -408.851 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.014 local terms energy: -158.325265 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -516.053270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.053270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.850816 (E_RNA) where: Base-Base interactions energy: -377.373 where: short stacking energy: -148.557 Base-Backbone interact. energy: 0.671 local terms energy: -141.025577 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -525.044699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.044699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.967076 (E_RNA) where: Base-Base interactions energy: -384.730 where: short stacking energy: -145.867 Base-Backbone interact. energy: -0.147 local terms energy: -141.140740 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -481.633861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.633861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.898258 (E_RNA) where: Base-Base interactions energy: -358.542 where: short stacking energy: -137.419 Base-Backbone interact. energy: 0.351 local terms energy: -130.707345 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -486.762049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.762049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.830428 (E_RNA) where: Base-Base interactions energy: -353.273 where: short stacking energy: -133.257 Base-Backbone interact. energy: -1.495 local terms energy: -137.062824 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 5.068 (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: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -482.887543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.887543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.328391 (E_RNA) where: Base-Base interactions energy: -360.629 where: short stacking energy: -135.085 Base-Backbone interact. energy: 0.565 local terms energy: -125.264341 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -39.644 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: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -450.439939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.439939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.124854 (E_RNA) where: Base-Base interactions energy: -327.043 where: short stacking energy: -112.643 Base-Backbone interact. energy: -1.028 local terms energy: -127.054065 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -586.479966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.479966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.717474 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.006 local terms energy: -161.703703 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -586.653142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.653142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.984090 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.003 local terms energy: -163.466800 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -49.461 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -570.989269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.989269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.244306 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.006 local terms energy: -158.719968 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -566.031773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.031773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.294277 (E_RNA) where: Base-Base interactions energy: -407.802 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.162 local terms energy: -158.330568 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -527.007221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.007221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.683521 (E_RNA) where: Base-Base interactions energy: -386.941 where: short stacking energy: -149.427 Base-Backbone interact. energy: 0.102 local terms energy: -140.844332 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -40.563 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: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -516.012375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.012375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.764738 (E_RNA) where: Base-Base interactions energy: -364.335 where: short stacking energy: -136.328 Base-Backbone interact. energy: -0.757 local terms energy: -155.286046 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -496.065470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.065470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.048606 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -138.360 Base-Backbone interact. energy: -1.093 local terms energy: -127.420441 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -490.693010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.693010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.121465 (E_RNA) where: Base-Base interactions energy: -374.897 where: short stacking energy: -138.110 Base-Backbone interact. energy: 1.363 local terms energy: -118.587725 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -482.923746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.923746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.697925 (E_RNA) where: Base-Base interactions energy: -367.834 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.046 local terms energy: -119.817303 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -450.868552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.868552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.649082 (E_RNA) where: Base-Base interactions energy: -335.430 where: short stacking energy: -126.237 Base-Backbone interact. energy: 1.078 local terms energy: -118.296584 where: bonds (distance) C4'-P energy: -10.462 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -35.222 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: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -580.287549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.287549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415438 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.632 local terms energy: -160.907356 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -577.981229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.981229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117178 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.045 local terms energy: -155.679379 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -51.683 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: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -571.095751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.095751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.422679 (E_RNA) where: Base-Base interactions energy: -415.256 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.252 local terms energy: -156.133750 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -545.402059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.402059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623309 (E_RNA) where: Base-Base interactions energy: -401.942 where: short stacking energy: -152.711 Base-Backbone interact. energy: -0.134 local terms energy: -143.580003 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -560.518650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778840 (E_RNA) where: Base-Base interactions energy: -403.010 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.002 local terms energy: -157.767281 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -501.360926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.360926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.370194 (E_RNA) where: Base-Base interactions energy: -368.406 where: short stacking energy: -130.336 Base-Backbone interact. energy: 0.393 local terms energy: -138.709488 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -485.620964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.620964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.023340 (E_RNA) where: Base-Base interactions energy: -347.942 where: short stacking energy: -123.125 Base-Backbone interact. energy: 0.211 local terms energy: -140.291775 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -473.641444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.641444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.307944 (E_RNA) where: Base-Base interactions energy: -347.290 where: short stacking energy: -129.062 Base-Backbone interact. energy: -1.088 local terms energy: -127.929943 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -472.307129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.307129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.712947 (E_RNA) where: Base-Base interactions energy: -356.628 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.221 local terms energy: -116.863342 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -447.487574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.487574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.254727 (E_RNA) where: Base-Base interactions energy: -328.404 where: short stacking energy: -117.579 Base-Backbone interact. energy: -0.942 local terms energy: -121.908447 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -584.983120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.983120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.296901 (E_RNA) where: Base-Base interactions energy: -429.695 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.004 local terms energy: -155.597960 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.663 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: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -574.913500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.913500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.163278 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.001 local terms energy: -165.444332 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -51.093 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -571.735778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.195706 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.001 local terms energy: -150.914560 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.429 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -529.294870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.294870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.926174 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -141.723 Base-Backbone interact. energy: -0.357 local terms energy: -141.338659 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -559.263050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.263050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.475620 (E_RNA) where: Base-Base interactions energy: -405.255 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.001 local terms energy: -154.279428 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -512.983319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.983319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.539832 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -141.636 Base-Backbone interact. energy: 0.054 local terms energy: -138.336852 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -508.109260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.109260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.446641 (E_RNA) where: Base-Base interactions energy: -376.106 where: short stacking energy: -133.126 Base-Backbone interact. energy: -1.152 local terms energy: -131.189394 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -39.178 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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -484.379391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.379391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.857261 (E_RNA) where: Base-Base interactions energy: -354.555 where: short stacking energy: -129.114 Base-Backbone interact. energy: -1.160 local terms energy: -132.143026 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -479.120444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.120444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.006597 (E_RNA) where: Base-Base interactions energy: -342.412 where: short stacking energy: -127.688 Base-Backbone interact. energy: -0.806 local terms energy: -137.788147 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -451.024001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.024001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.128341 (E_RNA) where: Base-Base interactions energy: -331.173 where: short stacking energy: -130.903 Base-Backbone interact. energy: -0.465 local terms energy: -126.489694 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -586.202149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.202149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.547892 (E_RNA) where: Base-Base interactions energy: -424.216 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.161 local terms energy: -162.171266 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -51.219 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: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -577.805852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.805852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.065185 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -160.991 Base-Backbone interact. energy: 0.350 local terms energy: -164.688215 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -572.373571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.373571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.615527 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.033 local terms energy: -158.489626 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -52.192 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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -553.213578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.213578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.349645 (E_RNA) where: Base-Base interactions energy: -391.870 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.279 local terms energy: -161.200602 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -531.210317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.210317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.766514 (E_RNA) where: Base-Base interactions energy: -379.201 where: short stacking energy: -140.152 Base-Backbone interact. energy: -0.025 local terms energy: -152.541097 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -39.530 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: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -538.209030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.209030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.089721 (E_RNA) where: Base-Base interactions energy: -387.451 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.782 local terms energy: -150.856471 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -42.003 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: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -487.679762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.679762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.310652 (E_RNA) where: Base-Base interactions energy: -348.117 where: short stacking energy: -119.981 Base-Backbone interact. energy: -0.533 local terms energy: -142.660244 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -488.189043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.189043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.182251 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -125.911 Base-Backbone interact. energy: 5.342 local terms energy: -131.540295 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -469.079837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.079837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.535856 (E_RNA) where: Base-Base interactions energy: -348.587 where: short stacking energy: -130.473 Base-Backbone interact. energy: -0.945 local terms energy: -122.003954 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -450.977537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.977537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.938352 (E_RNA) where: Base-Base interactions energy: -322.806 where: short stacking energy: -115.418 Base-Backbone interact. energy: -0.098 local terms energy: -131.034201 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -581.104086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.104086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.256797 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.285 local terms energy: -161.155678 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -47.024 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -581.748385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.931894 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.002 local terms energy: -163.165479 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -581.820443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.820443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.039979 (E_RNA) where: Base-Base interactions energy: -421.103 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.000 local terms energy: -160.936929 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -51.527 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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -553.198190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.198190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.791640 (E_RNA) where: Base-Base interactions energy: -405.640 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.004 local terms energy: -148.147759 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -44.918 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: 196 Temperature: 1.100000 Total energy: -517.785074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.785074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.118009 (E_RNA) where: Base-Base interactions energy: -388.304 where: short stacking energy: -147.302 Base-Backbone interact. energy: 1.947 local terms energy: -131.760677 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -42.088 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: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -527.174298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.174298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.132954 (E_RNA) where: Base-Base interactions energy: -385.015 where: short stacking energy: -145.068 Base-Backbone interact. energy: 2.107 local terms energy: -148.481719 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -489.098890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.098890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.293861 (E_RNA) where: Base-Base interactions energy: -367.791 where: short stacking energy: -134.108 Base-Backbone interact. energy: -0.130 local terms energy: -122.373375 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -35.196 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: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -485.858710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.858710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.550230 (E_RNA) where: Base-Base interactions energy: -351.323 where: short stacking energy: -127.599 Base-Backbone interact. energy: -1.245 local terms energy: -134.982188 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -37.575 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: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -444.938088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.938088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.380536 (E_RNA) where: Base-Base interactions energy: -324.737 where: short stacking energy: -112.692 Base-Backbone interact. energy: 0.339 local terms energy: -122.982601 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -474.681396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.681396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.886221 (E_RNA) where: Base-Base interactions energy: -360.051 where: short stacking energy: -129.731 Base-Backbone interact. energy: -0.147 local terms energy: -116.688087 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -585.207434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.207434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.513735 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.302 local terms energy: -158.764167 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -51.549 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: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -581.248445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.248445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.491275 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.002 local terms energy: -159.616608 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.466 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -566.576302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.576302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.014171 (E_RNA) where: Base-Base interactions energy: -404.047 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.013 local terms energy: -162.954673 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -556.973212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.973212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.390972 (E_RNA) where: Base-Base interactions energy: -402.521 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.001 local terms energy: -154.868688 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -524.361120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.361120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.192185 (E_RNA) where: Base-Base interactions energy: -391.880 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.400 local terms energy: -133.100972 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -502.027791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.027791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.705544 (E_RNA) where: Base-Base interactions energy: -373.635 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.815 local terms energy: -128.255891 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -38.889 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: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -509.959849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.959849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.731218 (E_RNA) where: Base-Base interactions energy: -380.454 where: short stacking energy: -135.051 Base-Backbone interact. energy: -1.260 local terms energy: -131.316354 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -449.134038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.134038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.897945 (E_RNA) where: Base-Base interactions energy: -333.283 where: short stacking energy: -121.258 Base-Backbone interact. energy: 1.839 local terms energy: -122.454188 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 4.764 (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: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -488.459243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.459243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.214759 (E_RNA) where: Base-Base interactions energy: -370.205 where: short stacking energy: -133.709 Base-Backbone interact. energy: 0.186 local terms energy: -121.195447 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 2.756 (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: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -472.883464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.883464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.792135 (E_RNA) where: Base-Base interactions energy: -352.417 where: short stacking energy: -127.105 Base-Backbone interact. energy: 0.689 local terms energy: -122.064910 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -582.727757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.727757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961376 (E_RNA) where: Base-Base interactions energy: -418.583 where: short stacking energy: -161.385 Base-Backbone interact. energy: 1.199 local terms energy: -165.577636 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.921 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: 198 Temperature: 0.950000 Total energy: -582.033177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.033177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.377481 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.001 local terms energy: -167.636031 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -580.117521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.117521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.721231 (E_RNA) where: Base-Base interactions energy: -407.431 where: short stacking energy: -154.609 Base-Backbone interact. energy: -0.002 local terms energy: -173.288023 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -53.184 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: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -557.681092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.681092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074020 (E_RNA) where: Base-Base interactions energy: -402.263 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.002 local terms energy: -155.809559 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -533.513978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.513978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.902122 (E_RNA) where: Base-Base interactions energy: -397.315 where: short stacking energy: -147.674 Base-Backbone interact. energy: -0.306 local terms energy: -136.281218 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -43.816 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -496.911086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.911086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.901446 (E_RNA) where: Base-Base interactions energy: -382.885 where: short stacking energy: -145.194 Base-Backbone interact. energy: -0.502 local terms energy: -114.514752 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -37.790 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: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -467.735968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.735968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.511086 (E_RNA) where: Base-Base interactions energy: -347.956 where: short stacking energy: -122.857 Base-Backbone interact. energy: 0.174 local terms energy: -121.728925 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -487.648698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.648698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.848899 (E_RNA) where: Base-Base interactions energy: -363.019 where: short stacking energy: -133.526 Base-Backbone interact. energy: 1.620 local terms energy: -134.721157 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -495.344356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.344356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.234238 (E_RNA) where: Base-Base interactions energy: -363.008 where: short stacking energy: -130.091 Base-Backbone interact. energy: -0.405 local terms energy: -132.821288 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -463.198533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.198533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.479943 (E_RNA) where: Base-Base interactions energy: -340.915 where: short stacking energy: -123.855 Base-Backbone interact. energy: 1.343 local terms energy: -124.907348 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -577.521862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.521862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937094 (E_RNA) where: Base-Base interactions energy: -417.745 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.002 local terms energy: -160.620095 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -581.610046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.610046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.741501 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.283 local terms energy: -168.030691 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -584.713137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.713137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.032917 (E_RNA) where: Base-Base interactions energy: -417.532 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.001 local terms energy: -167.500303 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -540.482741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.482741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.184928 (E_RNA) where: Base-Base interactions energy: -395.127 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.371 local terms energy: -145.686655 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -44.975 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: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -559.146535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.146535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.451137 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.001 local terms energy: -148.072778 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.743 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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -476.821710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.821710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.316710 (E_RNA) where: Base-Base interactions energy: -342.312 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.211 local terms energy: -137.794076 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -31.693 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: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -514.931900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.931900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.326143 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -145.049 Base-Backbone interact. energy: 1.602 local terms energy: -135.236991 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -39.796 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: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -483.461603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.461603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.278261 (E_RNA) where: Base-Base interactions energy: -359.045 where: short stacking energy: -130.555 Base-Backbone interact. energy: -0.211 local terms energy: -128.492978 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -475.024105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.024105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.057768 (E_RNA) where: Base-Base interactions energy: -362.742 where: short stacking energy: -131.828 Base-Backbone interact. energy: 0.442 local terms energy: -113.757733 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -460.652439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.652439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.443393 (E_RNA) where: Base-Base interactions energy: -345.718 where: short stacking energy: -124.241 Base-Backbone interact. energy: 4.363 local terms energy: -121.088094 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -589.268836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.268836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.340016 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.001 local terms energy: -161.248573 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -580.816800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.816800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004415 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.003 local terms energy: -154.697705 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -50.405 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: 200 Temperature: 1.000000 Total energy: -573.504095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.504095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.968497 (E_RNA) where: Base-Base interactions energy: -419.359 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.006 local terms energy: -154.603721 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -49.740 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: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -533.777254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.777254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.080342 (E_RNA) where: Base-Base interactions energy: -396.899 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.151 local terms energy: -137.030643 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -557.820910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.402961 (E_RNA) where: Base-Base interactions energy: -413.322 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.001 local terms energy: -145.402545 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.582 (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: 200 Temperature: 1.150000 Total energy: -485.474423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.474423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.489674 (E_RNA) where: Base-Base interactions energy: -345.799 where: short stacking energy: -119.059 Base-Backbone interact. energy: 1.245 local terms energy: -145.527765 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -496.400017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.400017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.264186 (E_RNA) where: Base-Base interactions energy: -360.396 where: short stacking energy: -131.627 Base-Backbone interact. energy: 2.823 local terms energy: -139.691791 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -42.425 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -490.889396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.889396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.746315 (E_RNA) where: Base-Base interactions energy: -361.306 where: short stacking energy: -135.257 Base-Backbone interact. energy: -0.500 local terms energy: -130.231547 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -467.423221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.423221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.052872 (E_RNA) where: Base-Base interactions energy: -338.973 where: short stacking energy: -128.346 Base-Backbone interact. energy: 0.209 local terms energy: -131.289339 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -462.523727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.523727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.640642 (E_RNA) where: Base-Base interactions energy: -339.786 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.996 local terms energy: -127.858700 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -591.174378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.174378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424619 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.003 local terms energy: -167.905157 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.434 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: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -589.556284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.556284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610251 (E_RNA) where: Base-Base interactions energy: -426.127 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.002 local terms energy: -163.481306 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -576.711014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.711014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.207410 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.021 local terms energy: -161.486429 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.636 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -556.226405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.226405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.403905 (E_RNA) where: Base-Base interactions energy: -406.033 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.015 local terms energy: -152.616548 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -520.647925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.647925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.086240 (E_RNA) where: Base-Base interactions energy: -372.571 where: short stacking energy: -133.855 Base-Backbone interact. energy: -0.793 local terms energy: -147.721749 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -44.569 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: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -502.106246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.106246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.537331 (E_RNA) where: Base-Base interactions energy: -381.134 where: short stacking energy: -134.634 Base-Backbone interact. energy: -0.698 local terms energy: -123.855550 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -471.115813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.115813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.914327 (E_RNA) where: Base-Base interactions energy: -344.952 where: short stacking energy: -128.363 Base-Backbone interact. energy: -2.294 local terms energy: -126.668775 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -487.614658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.614658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.222685 (E_RNA) where: Base-Base interactions energy: -353.620 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.079 local terms energy: -140.699037 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -480.103113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.103113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.868504 (E_RNA) where: Base-Base interactions energy: -365.528 where: short stacking energy: -132.357 Base-Backbone interact. energy: -0.160 local terms energy: -117.179750 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -445.167151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.167151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.367001 (E_RNA) where: Base-Base interactions energy: -334.204 where: short stacking energy: -119.857 Base-Backbone interact. energy: -0.484 local terms energy: -115.679109 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -35.346 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: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -588.500564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.500564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.593906 (E_RNA) where: Base-Base interactions energy: -414.309 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.000 local terms energy: -174.284106 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -51.205 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -590.577527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.577527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.662673 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.001 local terms energy: -169.871745 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -52.152 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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -570.931124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.931124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.157502 (E_RNA) where: Base-Base interactions energy: -411.001 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.021 local terms energy: -160.135973 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.240 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: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -552.803282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.803282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.026685 (E_RNA) where: Base-Base interactions energy: -405.270 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.005 local terms energy: -147.751552 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -518.909577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.909577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.505601 (E_RNA) where: Base-Base interactions energy: -383.104 where: short stacking energy: -139.651 Base-Backbone interact. energy: -1.905 local terms energy: -134.496334 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -39.988 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: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -512.968653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.968653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.490844 (E_RNA) where: Base-Base interactions energy: -385.793 where: short stacking energy: -137.343 Base-Backbone interact. energy: -0.482 local terms energy: -127.215630 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -38.886 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: 202 Temperature: 1.200000 Total energy: -495.945536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.945536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.005437 (E_RNA) where: Base-Base interactions energy: -369.214 where: short stacking energy: -135.430 Base-Backbone interact. energy: 2.042 local terms energy: -131.833206 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -38.399 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: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -472.544488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.544488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.088047 (E_RNA) where: Base-Base interactions energy: -359.702 where: short stacking energy: -128.153 Base-Backbone interact. energy: 4.570 local terms energy: -119.956315 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -492.071764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.071764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.522258 (E_RNA) where: Base-Base interactions energy: -362.249 where: short stacking energy: -132.290 Base-Backbone interact. energy: 6.889 local terms energy: -138.162318 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -456.309674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.309674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.681087 (E_RNA) where: Base-Base interactions energy: -345.899 where: short stacking energy: -122.929 Base-Backbone interact. energy: -0.962 local terms energy: -111.820611 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -36.004 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: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -587.978510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.978510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.453303 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.001 local terms energy: -165.154338 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -50.849 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: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -587.765317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.765317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.863496 (E_RNA) where: Base-Base interactions energy: -433.398 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.000 local terms energy: -154.465453 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -566.882695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.882695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.786905 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.587 local terms energy: -163.810694 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -49.731 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: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -566.516049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.516049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905505 (E_RNA) where: Base-Base interactions energy: -409.646 where: short stacking energy: -149.299 Base-Backbone interact. energy: -0.048 local terms energy: -157.211550 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -501.098698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.098698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.450690 (E_RNA) where: Base-Base interactions energy: -363.930 where: short stacking energy: -133.124 Base-Backbone interact. energy: -1.158 local terms energy: -138.363053 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -37.622 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: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -499.483097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.483097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.651064 (E_RNA) where: Base-Base interactions energy: -352.009 where: short stacking energy: -128.735 Base-Backbone interact. energy: -1.271 local terms energy: -150.371143 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -39.813 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: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -513.624778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.624778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.804076 (E_RNA) where: Base-Base interactions energy: -369.230 where: short stacking energy: -137.709 Base-Backbone interact. energy: -0.216 local terms energy: -145.358271 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -468.299271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.299271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.058085 (E_RNA) where: Base-Base interactions energy: -355.574 where: short stacking energy: -132.177 Base-Backbone interact. energy: 0.623 local terms energy: -115.475563 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -478.589355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.589355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.892423 (E_RNA) where: Base-Base interactions energy: -355.084 where: short stacking energy: -125.648 Base-Backbone interact. energy: 8.367 local terms energy: -135.175349 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -37.525 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: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -455.290991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.290991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.891769 (E_RNA) where: Base-Base interactions energy: -348.885 where: short stacking energy: -126.270 Base-Backbone interact. energy: 1.735 local terms energy: -110.741682 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -585.620728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.620728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.807363 (E_RNA) where: Base-Base interactions energy: -421.840 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.001 local terms energy: -163.966150 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -49.577 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: 204 Temperature: 0.950000 Total energy: -587.827468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.827468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.176003 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.173 local terms energy: -161.842071 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -572.581376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.581376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.847264 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.044 local terms energy: -158.352406 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -563.165332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.165332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.329237 (E_RNA) where: Base-Base interactions energy: -407.742 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.673 local terms energy: -154.913619 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -49.190 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: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -509.090597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.090597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.687751 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -139.082 Base-Backbone interact. energy: -1.256 local terms energy: -129.839966 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -37.264 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: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -502.583127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.583127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.631628 (E_RNA) where: Base-Base interactions energy: -369.762 where: short stacking energy: -132.487 Base-Backbone interact. energy: -0.796 local terms energy: -139.073256 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -503.272150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.272150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.112581 (E_RNA) where: Base-Base interactions energy: -366.132 where: short stacking energy: -134.148 Base-Backbone interact. energy: 1.974 local terms energy: -139.954259 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -505.053127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.053127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.265334 (E_RNA) where: Base-Base interactions energy: -371.866 where: short stacking energy: -135.292 Base-Backbone interact. energy: -0.761 local terms energy: -133.637997 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -482.751851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.751851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.808741 (E_RNA) where: Base-Base interactions energy: -359.581 where: short stacking energy: -132.944 Base-Backbone interact. energy: 0.110 local terms energy: -124.338479 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -445.174486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.174486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.760266 (E_RNA) where: Base-Base interactions energy: -333.258 where: short stacking energy: -114.129 Base-Backbone interact. energy: -0.113 local terms energy: -115.784316 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -586.855167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.133674 (E_RNA) where: Base-Base interactions energy: -419.232 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.001 local terms energy: -167.900411 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -591.008961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.008961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.434303 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.004 local terms energy: -174.739039 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -574.337978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.337978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.851967 (E_RNA) where: Base-Base interactions energy: -420.362 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.002 local terms energy: -157.556270 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -559.731511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.731511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861947 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.000 local terms energy: -153.705088 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -498.367528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.367528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.934514 (E_RNA) where: Base-Base interactions energy: -365.041 where: short stacking energy: -132.669 Base-Backbone interact. energy: -1.275 local terms energy: -134.618291 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -512.901618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.901618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.829893 (E_RNA) where: Base-Base interactions energy: -376.232 where: short stacking energy: -140.915 Base-Backbone interact. energy: -0.671 local terms energy: -136.927006 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -41.044 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: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -497.242586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.242586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.640018 (E_RNA) where: Base-Base interactions energy: -373.024 where: short stacking energy: -130.826 Base-Backbone interact. energy: -1.375 local terms energy: -123.240893 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -484.613461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.613461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.836530 (E_RNA) where: Base-Base interactions energy: -350.248 where: short stacking energy: -131.006 Base-Backbone interact. energy: -0.708 local terms energy: -136.880400 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -502.628417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.628417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.097801 (E_RNA) where: Base-Base interactions energy: -372.728 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.186 local terms energy: -131.183723 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -426.260670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.260670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.939732 (E_RNA) where: Base-Base interactions energy: -304.505 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.109 local terms energy: -127.011690 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -589.544838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.544838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.777242 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.002 local terms energy: -169.607417 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -573.211853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.211853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.371556 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.001 local terms energy: -155.541783 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -575.995750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368657 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.044 local terms energy: -158.589111 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.879 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: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -556.616162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.616162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.464556 (E_RNA) where: Base-Base interactions energy: -395.226 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.084 local terms energy: -162.154099 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -48.543 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -523.871583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.871583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.177869 (E_RNA) where: Base-Base interactions energy: -385.707 where: short stacking energy: -142.015 Base-Backbone interact. energy: 1.138 local terms energy: -139.608686 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -37.713 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: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -505.284309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.284309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.256989 (E_RNA) where: Base-Base interactions energy: -375.582 where: short stacking energy: -144.644 Base-Backbone interact. energy: -1.653 local terms energy: -132.021816 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -514.896175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.896175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.055108 (E_RNA) where: Base-Base interactions energy: -377.711 where: short stacking energy: -143.946 Base-Backbone interact. energy: 0.951 local terms energy: -143.295227 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -488.729652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.729652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.945778 (E_RNA) where: Base-Base interactions energy: -360.476 where: short stacking energy: -130.222 Base-Backbone interact. energy: -2.232 local terms energy: -131.886298 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.648 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -495.996143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.996143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.066796 (E_RNA) where: Base-Base interactions energy: -363.409 where: short stacking energy: -128.815 Base-Backbone interact. energy: -0.207 local terms energy: -133.451440 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -39.254 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: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -428.422530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.422530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.316775 (E_RNA) where: Base-Base interactions energy: -315.412 where: short stacking energy: -114.636 Base-Backbone interact. energy: -0.140 local terms energy: -116.765262 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -582.096461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.096461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.303134 (E_RNA) where: Base-Base interactions energy: -421.662 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.001 local terms energy: -160.640257 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -50.262 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: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -587.331036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.331036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.603937 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.132 local terms energy: -156.535083 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -573.989163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.989163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.736455 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.173 local terms energy: -157.310019 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.631 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -556.208563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.208563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.400071 (E_RNA) where: Base-Base interactions energy: -402.399 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.005 local terms energy: -153.995970 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -49.527 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -516.395654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.395654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.735708 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -132.198 Base-Backbone interact. energy: 1.047 local terms energy: -143.800957 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -500.657803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.657803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.796929 (E_RNA) where: Base-Base interactions energy: -368.059 where: short stacking energy: -137.374 Base-Backbone interact. energy: 0.273 local terms energy: -135.011194 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -495.078367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.078367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.903810 (E_RNA) where: Base-Base interactions energy: -361.657 where: short stacking energy: -134.376 Base-Backbone interact. energy: -1.801 local terms energy: -139.445926 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -491.932052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.932052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.931064 (E_RNA) where: Base-Base interactions energy: -365.920 where: short stacking energy: -139.531 Base-Backbone interact. energy: 0.272 local terms energy: -128.458830 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -505.015026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.015026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.622737 (E_RNA) where: Base-Base interactions energy: -381.880 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.093 local terms energy: -123.649978 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -40.361 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: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -456.602678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.602678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.719776 (E_RNA) where: Base-Base interactions energy: -332.164 where: short stacking energy: -118.467 Base-Backbone interact. energy: 0.210 local terms energy: -130.766009 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -593.263690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.263690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.420359 (E_RNA) where: Base-Base interactions energy: -426.046 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.000 local terms energy: -167.373997 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -49.291 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -579.721965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.721965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.997582 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.001 local terms energy: -160.686686 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -574.805014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.805014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.946079 (E_RNA) where: Base-Base interactions energy: -408.545 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.011 local terms energy: -166.390418 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -568.173049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.173049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.904482 (E_RNA) where: Base-Base interactions energy: -408.828 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.001 local terms energy: -160.074985 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -51.017 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: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -510.478935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.478935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.926369 (E_RNA) where: Base-Base interactions energy: -376.228 where: short stacking energy: -142.645 Base-Backbone interact. energy: 4.989 local terms energy: -141.687668 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -503.434519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.434519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.043387 (E_RNA) where: Base-Base interactions energy: -370.918 where: short stacking energy: -137.259 Base-Backbone interact. energy: 0.872 local terms energy: -136.997278 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -486.447598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.447598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.107525 (E_RNA) where: Base-Base interactions energy: -348.072 where: short stacking energy: -122.663 Base-Backbone interact. energy: -2.031 local terms energy: -140.004374 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -40.536 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: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -487.279398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.279398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.528199 (E_RNA) where: Base-Base interactions energy: -355.786 where: short stacking energy: -133.085 Base-Backbone interact. energy: -1.522 local terms energy: -131.977087 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -486.277451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.277451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.385149 (E_RNA) where: Base-Base interactions energy: -343.918 where: short stacking energy: -123.915 Base-Backbone interact. energy: -0.688 local terms energy: -142.779027 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -466.592338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.592338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.500358 (E_RNA) where: Base-Base interactions energy: -366.155 where: short stacking energy: -136.048 Base-Backbone interact. energy: 6.032 local terms energy: -110.377696 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 3.908 (S_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: 209 Temperature: 0.900000 Total energy: -588.379980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.379980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.745442 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.001 local terms energy: -157.473384 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -585.228512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.228512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.898665 (E_RNA) where: Base-Base interactions energy: -417.171 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.043 local terms energy: -168.684839 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -51.643 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: 209 Temperature: 1.000000 Total energy: -567.196990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.196990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.724656 (E_RNA) where: Base-Base interactions energy: -409.623 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.001 local terms energy: -158.101415 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -47.972 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: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -562.116584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.116584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.755912 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.001 local terms energy: -152.183580 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -510.120523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.120523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.111773 (E_RNA) where: Base-Base interactions energy: -377.304 where: short stacking energy: -134.777 Base-Backbone interact. energy: 1.712 local terms energy: -137.519772 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -39.513 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: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -505.451838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.451838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.166377 (E_RNA) where: Base-Base interactions energy: -373.981 where: short stacking energy: -131.776 Base-Backbone interact. energy: 0.432 local terms energy: -132.617439 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -502.222862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.222862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.255693 (E_RNA) where: Base-Base interactions energy: -358.353 where: short stacking energy: -137.409 Base-Backbone interact. energy: 0.813 local terms energy: -146.715535 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -504.847664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.847664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.254750 (E_RNA) where: Base-Base interactions energy: -384.076 where: short stacking energy: -144.185 Base-Backbone interact. energy: 0.093 local terms energy: -121.271764 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -11.196 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -34.905 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: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -476.172475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.172475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.047463 (E_RNA) where: Base-Base interactions energy: -349.412 where: short stacking energy: -124.199 Base-Backbone interact. energy: -1.658 local terms energy: -127.816603 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -468.024589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.024589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.363370 (E_RNA) where: Base-Base interactions energy: -337.633 where: short stacking energy: -121.645 Base-Backbone interact. energy: 0.668 local terms energy: -132.523695 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -587.757955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.757955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.940821 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.002 local terms energy: -162.577693 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -582.717049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.717049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.956111 (E_RNA) where: Base-Base interactions energy: -415.679 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.280 local terms energy: -166.996913 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -574.264563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.264563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.704835 (E_RNA) where: Base-Base interactions energy: -413.605 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.001 local terms energy: -161.098289 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -566.118556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.118556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.266377 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.001 local terms energy: -150.742083 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -509.161874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.161874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.887587 (E_RNA) where: Base-Base interactions energy: -379.909 where: short stacking energy: -133.666 Base-Backbone interact. energy: 7.674 local terms energy: -137.652835 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -40.642 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: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -500.469134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.469134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.970320 (E_RNA) where: Base-Base interactions energy: -366.002 where: short stacking energy: -131.731 Base-Backbone interact. energy: 0.654 local terms energy: -135.622558 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -38.949 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -501.235592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.235592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.584193 (E_RNA) where: Base-Base interactions energy: -377.158 where: short stacking energy: -128.444 Base-Backbone interact. energy: -0.011 local terms energy: -124.415385 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -479.078217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.078217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.875757 (E_RNA) where: Base-Base interactions energy: -347.679 where: short stacking energy: -130.711 Base-Backbone interact. energy: -0.018 local terms energy: -136.178885 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 4.798 (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: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -484.773094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.773094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.021272 (E_RNA) where: Base-Base interactions energy: -370.325 where: short stacking energy: -132.092 Base-Backbone interact. energy: 0.666 local terms energy: -116.362509 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -481.864328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.864328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.769540 (E_RNA) where: Base-Base interactions energy: -353.934 where: short stacking energy: -126.522 Base-Backbone interact. energy: -0.052 local terms energy: -130.001012 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -585.303460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.303460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.552071 (E_RNA) where: Base-Base interactions energy: -422.343 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.086 local terms energy: -163.123691 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.234 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -582.060178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.060178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.260748 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.042 local terms energy: -161.734418 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -572.589775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.589775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.843439 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.002 local terms energy: -156.675161 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -51.191 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: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -562.651852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.651852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189780 (E_RNA) where: Base-Base interactions energy: -403.550 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.396 local terms energy: -159.243472 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -47.531 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -509.759874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.759874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.305338 (E_RNA) where: Base-Base interactions energy: -370.399 where: short stacking energy: -134.875 Base-Backbone interact. energy: -1.634 local terms energy: -138.272878 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -517.176794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.176794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.985973 (E_RNA) where: Base-Base interactions energy: -376.012 where: short stacking energy: -139.702 Base-Backbone interact. energy: -0.576 local terms energy: -141.398026 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -499.165107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.165107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.714326 (E_RNA) where: Base-Base interactions energy: -364.489 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.965 local terms energy: -134.260819 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -37.298 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -493.013416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.013416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.426624 (E_RNA) where: Base-Base interactions energy: -359.211 where: short stacking energy: -133.039 Base-Backbone interact. energy: -1.093 local terms energy: -135.122772 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -467.143140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.143140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.203258 (E_RNA) where: Base-Base interactions energy: -352.824 where: short stacking energy: -131.315 Base-Backbone interact. energy: 1.522 local terms energy: -118.901396 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -38.658 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: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -488.133668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.133668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.006291 (E_RNA) where: Base-Base interactions energy: -350.014 where: short stacking energy: -133.098 Base-Backbone interact. energy: 0.758 local terms energy: -142.750309 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -584.078582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.078582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.273392 (E_RNA) where: Base-Base interactions energy: -421.380 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.414 local terms energy: -162.479526 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -576.765281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.032854 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.217 local terms energy: -157.205076 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -579.247859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.247859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.376368 (E_RNA) where: Base-Base interactions energy: -422.533 where: short stacking energy: -162.459 Base-Backbone interact. energy: -0.001 local terms energy: -156.842652 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -48.523 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: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -575.289859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.289859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.790368 (E_RNA) where: Base-Base interactions energy: -418.262 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.244 local terms energy: -157.284036 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.946 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -527.500277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.500277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.924519 (E_RNA) where: Base-Base interactions energy: -389.728 where: short stacking energy: -142.901 Base-Backbone interact. energy: -0.092 local terms energy: -139.349394 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -508.339352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.339352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.392506 (E_RNA) where: Base-Base interactions energy: -366.002 where: short stacking energy: -131.085 Base-Backbone interact. energy: -0.571 local terms energy: -144.819127 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -39.069 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: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -503.898671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.898671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.895509 (E_RNA) where: Base-Base interactions energy: -366.241 where: short stacking energy: -131.513 Base-Backbone interact. energy: -1.920 local terms energy: -140.734026 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 4.997 (S_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: 212 Temperature: 1.250000 Total energy: -483.252136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.252136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.375062 (E_RNA) where: Base-Base interactions energy: -353.265 where: short stacking energy: -128.882 Base-Backbone interact. energy: 0.515 local terms energy: -131.625557 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -42.216 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -462.499333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.499333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.939098 (E_RNA) where: Base-Base interactions energy: -338.019 where: short stacking energy: -126.229 Base-Backbone interact. energy: 0.818 local terms energy: -129.737462 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -37.448 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: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -472.140204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.140204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.358600 (E_RNA) where: Base-Base interactions energy: -347.203 where: short stacking energy: -131.693 Base-Backbone interact. energy: -0.775 local terms energy: -128.380748 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -584.430961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.430961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.809260 (E_RNA) where: Base-Base interactions energy: -420.478 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.001 local terms energy: -164.329424 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -51.546 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: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -581.593476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.593476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.859633 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.001 local terms energy: -157.314277 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -48.552 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -570.624592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.314567 (E_RNA) where: Base-Base interactions energy: -410.977 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.001 local terms energy: -160.336155 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.571 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: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -537.687132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.687132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.046295 (E_RNA) where: Base-Base interactions energy: -396.298 where: short stacking energy: -153.614 Base-Backbone interact. energy: 1.042 local terms energy: -142.791234 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -562.671601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.671601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.895188 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.007 local terms energy: -154.599077 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -47.920 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: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -505.426270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.426270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.485748 (E_RNA) where: Base-Base interactions energy: -360.741 where: short stacking energy: -135.269 Base-Backbone interact. energy: 0.933 local terms energy: -146.678047 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -494.621892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.621892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.472688 (E_RNA) where: Base-Base interactions energy: -364.225 where: short stacking energy: -130.321 Base-Backbone interact. energy: -1.469 local terms energy: -131.778607 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -481.933646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.933646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.910752 (E_RNA) where: Base-Base interactions energy: -362.789 where: short stacking energy: -129.684 Base-Backbone interact. energy: -1.296 local terms energy: -119.825704 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -473.447714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.447714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.249609 (E_RNA) where: Base-Base interactions energy: -350.774 where: short stacking energy: -129.318 Base-Backbone interact. energy: 1.490 local terms energy: -125.965385 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -465.113905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.113905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.809711 (E_RNA) where: Base-Base interactions energy: -338.989 where: short stacking energy: -124.341 Base-Backbone interact. energy: -1.905 local terms energy: -127.915798 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -583.584953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.584953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.810703 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -165.415 Base-Backbone interact. energy: 0.020 local terms energy: -159.341982 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.322 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: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -573.433984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.433984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.213262 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.013 local terms energy: -161.300624 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -565.086255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.086255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.481037 (E_RNA) where: Base-Base interactions energy: -412.475 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.158 local terms energy: -152.847425 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -49.985 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -534.799654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.799654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.995658 (E_RNA) where: Base-Base interactions energy: -390.937 where: short stacking energy: -145.419 Base-Backbone interact. energy: -0.067 local terms energy: -144.992127 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 1.196 (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: 214 Temperature: 1.100000 Total energy: -525.872291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.872291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.657198 (E_RNA) where: Base-Base interactions energy: -384.610 where: short stacking energy: -147.751 Base-Backbone interact. energy: 0.703 local terms energy: -143.750303 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -553.017516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.017516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.607056 (E_RNA) where: Base-Base interactions energy: -408.799 where: short stacking energy: -153.681 Base-Backbone interact. energy: -0.020 local terms energy: -144.788239 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -45.201 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: 214 Temperature: 1.200000 Total energy: -479.504642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.504642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.111911 (E_RNA) where: Base-Base interactions energy: -357.764 where: short stacking energy: -133.536 Base-Backbone interact. energy: -1.432 local terms energy: -122.915743 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -486.037041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.037041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.446100 (E_RNA) where: Base-Base interactions energy: -358.191 where: short stacking energy: -130.627 Base-Backbone interact. energy: -0.726 local terms energy: -129.529280 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -489.442168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.442168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.642408 (E_RNA) where: Base-Base interactions energy: -367.476 where: short stacking energy: -133.303 Base-Backbone interact. energy: 1.850 local terms energy: -126.016498 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -478.301060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.301060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.268224 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.361 local terms energy: -116.935697 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -37.338 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: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -586.142398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.383797 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.122 local terms energy: -164.918362 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -577.131362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.131362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.620558 (E_RNA) where: Base-Base interactions energy: -410.110 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.001 local terms energy: -168.221850 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -567.115851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.115851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.328151 (E_RNA) where: Base-Base interactions energy: -407.890 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.157 local terms energy: -159.281125 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -529.414248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.414248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.518246 (E_RNA) where: Base-Base interactions energy: -390.927 where: short stacking energy: -136.753 Base-Backbone interact. energy: -0.421 local terms energy: -138.170223 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -521.202043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.202043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.635290 (E_RNA) where: Base-Base interactions energy: -382.640 where: short stacking energy: -141.988 Base-Backbone interact. energy: -0.005 local terms energy: -138.989597 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -41.719 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: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -555.152645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.152645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.232394 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.216 local terms energy: -145.340244 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -498.499266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.499266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.173068 (E_RNA) where: Base-Base interactions energy: -365.126 where: short stacking energy: -124.738 Base-Backbone interact. energy: 1.724 local terms energy: -137.771696 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -33.780 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: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -482.026839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.026839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.322677 (E_RNA) where: Base-Base interactions energy: -347.498 where: short stacking energy: -135.106 Base-Backbone interact. energy: 0.224 local terms energy: -138.048284 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -469.373123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.373123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.783185 (E_RNA) where: Base-Base interactions energy: -362.600 where: short stacking energy: -129.254 Base-Backbone interact. energy: 0.172 local terms energy: -107.354494 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -483.775919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.775919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.662657 (E_RNA) where: Base-Base interactions energy: -364.789 where: short stacking energy: -130.453 Base-Backbone interact. energy: 2.756 local terms energy: -122.629909 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -587.626241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943718 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.001 local terms energy: -162.596697 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -582.698574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.698574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819478 (E_RNA) where: Base-Base interactions energy: -422.165 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.001 local terms energy: -160.653221 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.959 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -565.895729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.895729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896678 (E_RNA) where: Base-Base interactions energy: -402.993 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.001 local terms energy: -163.938847 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -520.049128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.049128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.935789 (E_RNA) where: Base-Base interactions energy: -381.897 where: short stacking energy: -134.496 Base-Backbone interact. energy: -0.506 local terms energy: -138.532937 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -38.384 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: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -561.332267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.332267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.857203 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.002 local terms energy: -159.066073 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -51.937 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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -523.397374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.397374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.290140 (E_RNA) where: Base-Base interactions energy: -376.887 where: short stacking energy: -140.692 Base-Backbone interact. energy: -0.535 local terms energy: -146.868618 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -499.416459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.416459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.714274 (E_RNA) where: Base-Base interactions energy: -371.386 where: short stacking energy: -137.487 Base-Backbone interact. energy: 0.297 local terms energy: -129.625243 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -39.856 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: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -490.552595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.552595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.087395 (E_RNA) where: Base-Base interactions energy: -362.731 where: short stacking energy: -132.602 Base-Backbone interact. energy: 6.843 local terms energy: -136.199412 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -39.237 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -483.346625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.346625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.951041 (E_RNA) where: Base-Base interactions energy: -355.332 where: short stacking energy: -127.827 Base-Backbone interact. energy: -1.212 local terms energy: -127.406248 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -40.611 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: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -474.806533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.806533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.015102 (E_RNA) where: Base-Base interactions energy: -349.796 where: short stacking energy: -118.524 Base-Backbone interact. energy: -0.064 local terms energy: -127.155223 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -581.719325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.945312 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.002 local terms energy: -160.508568 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -579.718111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.718111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.837125 (E_RNA) where: Base-Base interactions energy: -420.480 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.000 local terms energy: -159.357064 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -573.151424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.151424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.347218 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.041 local terms energy: -148.788473 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -49.824 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: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -562.406037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.406037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.664665 (E_RNA) where: Base-Base interactions energy: -405.592 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.006 local terms energy: -157.066153 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -51.106 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: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -516.950546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.950546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.192948 (E_RNA) where: Base-Base interactions energy: -378.076 where: short stacking energy: -136.467 Base-Backbone interact. energy: -0.755 local terms energy: -139.362478 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -519.368577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.368577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.829520 (E_RNA) where: Base-Base interactions energy: -376.292 where: short stacking energy: -141.436 Base-Backbone interact. energy: -0.400 local terms energy: -143.137421 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -40.396 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: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -509.329265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.329265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.756913 (E_RNA) where: Base-Base interactions energy: -373.838 where: short stacking energy: -133.279 Base-Backbone interact. energy: 0.234 local terms energy: -136.153321 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -35.163 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -496.002527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.002527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.610415 (E_RNA) where: Base-Base interactions energy: -374.566 where: short stacking energy: -142.512 Base-Backbone interact. energy: -0.018 local terms energy: -123.026802 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -491.686175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.686175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.305459 (E_RNA) where: Base-Base interactions energy: -369.831 where: short stacking energy: -130.788 Base-Backbone interact. energy: 2.129 local terms energy: -124.603396 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -35.357 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: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -466.773332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.773332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.280420 (E_RNA) where: Base-Base interactions energy: -359.271 where: short stacking energy: -125.587 Base-Backbone interact. energy: 1.314 local terms energy: -112.323114 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -582.081267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.081267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.371530 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.010 local terms energy: -163.260658 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.786 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -583.144864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624220 (E_RNA) where: Base-Base interactions energy: -417.738 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.159 local terms energy: -165.974854 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -573.089231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.089231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.499172 (E_RNA) where: Base-Base interactions energy: -408.412 where: short stacking energy: -154.055 Base-Backbone interact. energy: 0.035 local terms energy: -165.122078 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -52.380 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -565.715135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.715135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.785322 (E_RNA) where: Base-Base interactions energy: -413.950 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.003 local terms energy: -151.832553 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -49.811 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: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -513.839306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.839306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.831415 (E_RNA) where: Base-Base interactions energy: -375.631 where: short stacking energy: -138.124 Base-Backbone interact. energy: 1.067 local terms energy: -142.267220 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -503.665248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.665248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.782296 (E_RNA) where: Base-Base interactions energy: -368.302 where: short stacking energy: -137.298 Base-Backbone interact. energy: 0.438 local terms energy: -139.918702 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -502.789135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.789135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.638012 (E_RNA) where: Base-Base interactions energy: -369.018 where: short stacking energy: -130.612 Base-Backbone interact. energy: 0.252 local terms energy: -135.872494 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -41.935 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: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -485.575825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.575825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.122786 (E_RNA) where: Base-Base interactions energy: -354.386 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.250 local terms energy: -136.486837 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -484.676385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.676385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.883613 (E_RNA) where: Base-Base interactions energy: -350.580 where: short stacking energy: -127.078 Base-Backbone interact. energy: 0.281 local terms energy: -136.584739 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -471.091550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.091550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.031294 (E_RNA) where: Base-Base interactions energy: -337.443 where: short stacking energy: -124.389 Base-Backbone interact. energy: -0.392 local terms energy: -137.196433 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -577.187835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.187835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.569280 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.047 local terms energy: -155.018850 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -578.604750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.604750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.932928 (E_RNA) where: Base-Base interactions energy: -418.353 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.124 local terms energy: -160.456104 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.265 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: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -571.334562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.334562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.500010 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.633 local terms energy: -154.190609 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.165 (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: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -573.199815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.199815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521129 (E_RNA) where: Base-Base interactions energy: -415.494 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.174 local terms energy: -157.853781 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -50.919 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -517.035409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.035409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.984082 (E_RNA) where: Base-Base interactions energy: -374.640 where: short stacking energy: -129.921 Base-Backbone interact. energy: -0.024 local terms energy: -144.319588 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -515.664633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.664633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.088107 (E_RNA) where: Base-Base interactions energy: -380.670 where: short stacking energy: -135.418 Base-Backbone interact. energy: 0.128 local terms energy: -135.546452 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -507.760189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.760189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.259640 (E_RNA) where: Base-Base interactions energy: -372.297 where: short stacking energy: -129.076 Base-Backbone interact. energy: -0.774 local terms energy: -135.189493 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -39.073 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: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -496.790382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.790382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.301636 (E_RNA) where: Base-Base interactions energy: -376.408 where: short stacking energy: -138.809 Base-Backbone interact. energy: 0.745 local terms energy: -121.638341 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -38.173 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: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -470.919642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.919642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.015360 (E_RNA) where: Base-Base interactions energy: -348.995 where: short stacking energy: -132.212 Base-Backbone interact. energy: 6.159 local terms energy: -129.178881 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -37.145 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: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -476.328220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.328220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.321012 (E_RNA) where: Base-Base interactions energy: -344.404 where: short stacking energy: -126.666 Base-Backbone interact. energy: -1.483 local terms energy: -133.434604 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 2.993 (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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -583.525636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.525636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.790089 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.006 local terms energy: -160.771595 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -49.284 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: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -574.692652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.692652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739659 (E_RNA) where: Base-Base interactions energy: -417.221 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.043 local terms energy: -157.476081 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -582.642716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.642716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.830720 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.001 local terms energy: -161.270523 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.611 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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -567.581780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.581780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.731159 (E_RNA) where: Base-Base interactions energy: -408.342 where: short stacking energy: -157.015 Base-Backbone interact. energy: 0.044 local terms energy: -159.433659 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -522.266614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.266614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.580052 (E_RNA) where: Base-Base interactions energy: -381.006 where: short stacking energy: -143.363 Base-Backbone interact. energy: 0.892 local terms energy: -146.465801 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -491.650236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.650236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.730357 (E_RNA) where: Base-Base interactions energy: -360.073 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.358 local terms energy: -136.299221 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 5.080 (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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -485.815402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.815402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.213826 (E_RNA) where: Base-Base interactions energy: -352.333 where: short stacking energy: -127.234 Base-Backbone interact. energy: -0.649 local terms energy: -136.231476 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -493.934556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.934556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.495483 (E_RNA) where: Base-Base interactions energy: -365.638 where: short stacking energy: -130.354 Base-Backbone interact. energy: 0.694 local terms energy: -134.551831 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -490.936987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.936987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.001509 (E_RNA) where: Base-Base interactions energy: -370.520 where: short stacking energy: -136.099 Base-Backbone interact. energy: 3.035 local terms energy: -124.908560 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -465.161913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.161913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.477591 (E_RNA) where: Base-Base interactions energy: -343.707 where: short stacking energy: -120.248 Base-Backbone interact. energy: -1.350 local terms energy: -125.420421 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 5.316 (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: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -578.368996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.368996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.783397 (E_RNA) where: Base-Base interactions energy: -417.464 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.008 local terms energy: -161.311507 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -48.224 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: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -585.510519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.510519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.707435 (E_RNA) where: Base-Base interactions energy: -418.689 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.000 local terms energy: -167.018450 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -565.066385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.066385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274576 (E_RNA) where: Base-Base interactions energy: -414.111 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.532 local terms energy: -150.631568 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -48.350 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: 221 Temperature: 1.050000 Total energy: -567.802510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.802510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.212083 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.016 local terms energy: -158.635581 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -51.161 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -514.731688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.731688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.626034 (E_RNA) where: Base-Base interactions energy: -368.421 where: short stacking energy: -132.141 Base-Backbone interact. energy: 1.481 local terms energy: -149.685879 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -502.451015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.451015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.492001 (E_RNA) where: Base-Base interactions energy: -372.165 where: short stacking energy: -134.537 Base-Backbone interact. energy: -1.105 local terms energy: -134.221066 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -500.578031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.578031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.799401 (E_RNA) where: Base-Base interactions energy: -371.358 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.543 local terms energy: -129.898687 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -36.962 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -486.563231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.563231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.825207 (E_RNA) where: Base-Base interactions energy: -344.308 where: short stacking energy: -127.513 Base-Backbone interact. energy: -2.490 local terms energy: -141.026827 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -38.531 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: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -488.507349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.507349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.412919 (E_RNA) where: Base-Base interactions energy: -362.079 where: short stacking energy: -138.391 Base-Backbone interact. energy: -1.151 local terms energy: -128.182386 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 2.906 (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: 221 Temperature: 1.350000 Total energy: -448.049706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.049706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.528148 (E_RNA) where: Base-Base interactions energy: -324.840 where: short stacking energy: -120.869 Base-Backbone interact. energy: -0.711 local terms energy: -127.977724 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 5.478 (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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -582.494783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.494783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.760569 (E_RNA) where: Base-Base interactions energy: -415.252 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.001 local terms energy: -167.507834 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -51.358 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: 222 Temperature: 0.950000 Total energy: -578.903555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100598 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.001 local terms energy: -156.790231 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -572.666530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.666530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.453396 (E_RNA) where: Base-Base interactions energy: -412.707 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.001 local terms energy: -161.838802 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -558.360769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.360769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.727497 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.038 local terms energy: -155.227089 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.855 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: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -508.280529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.280529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.605680 (E_RNA) where: Base-Base interactions energy: -368.943 where: short stacking energy: -136.992 Base-Backbone interact. energy: 4.484 local terms energy: -148.147429 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -505.710888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.710888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.646959 (E_RNA) where: Base-Base interactions energy: -371.205 where: short stacking energy: -136.490 Base-Backbone interact. energy: 3.462 local terms energy: -138.903991 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -38.516 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: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -500.634220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.634220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.474155 (E_RNA) where: Base-Base interactions energy: -364.209 where: short stacking energy: -127.447 Base-Backbone interact. energy: 1.417 local terms energy: -139.681798 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -38.280 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: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -487.179556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.179556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.246532 (E_RNA) where: Base-Base interactions energy: -350.584 where: short stacking energy: -124.685 Base-Backbone interact. energy: 0.942 local terms energy: -141.605491 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -477.969721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.969721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.369337 (E_RNA) where: Base-Base interactions energy: -351.080 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.711 local terms energy: -126.578263 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -37.902 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -445.345563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.345563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.450717 (E_RNA) where: Base-Base interactions energy: -331.774 where: short stacking energy: -117.635 Base-Backbone interact. energy: -0.672 local terms energy: -117.005185 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 4.105 (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: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -585.235998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.235998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.383865 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.000 local terms energy: -164.148314 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -580.531874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.531874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.993180 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.003 local terms energy: -166.554076 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -51.964 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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -572.863678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.863678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.110597 (E_RNA) where: Base-Base interactions energy: -418.800 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.001 local terms energy: -154.309329 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -565.196336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.196336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.331605 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.007 local terms energy: -154.438636 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -511.442523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.442523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.779241 (E_RNA) where: Base-Base interactions energy: -378.692 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.342 local terms energy: -133.744840 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -35.806 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: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -503.613014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.613014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.117785 (E_RNA) where: Base-Base interactions energy: -374.921 where: short stacking energy: -139.307 Base-Backbone interact. energy: -0.331 local terms energy: -130.866161 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -39.560 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: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -503.349517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.349517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.961847 (E_RNA) where: Base-Base interactions energy: -373.175 where: short stacking energy: -139.833 Base-Backbone interact. energy: -1.298 local terms energy: -130.489515 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -503.020572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.020572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.811878 (E_RNA) where: Base-Base interactions energy: -373.361 where: short stacking energy: -140.638 Base-Backbone interact. energy: -0.994 local terms energy: -129.456836 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -38.790 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: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -477.437509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.437509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.092694 (E_RNA) where: Base-Base interactions energy: -353.208 where: short stacking energy: -130.968 Base-Backbone interact. energy: -0.760 local terms energy: -124.124078 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -477.381894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.381894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.815302 (E_RNA) where: Base-Base interactions energy: -352.146 where: short stacking energy: -122.011 Base-Backbone interact. energy: 1.054 local terms energy: -127.723440 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -590.170371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.170371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.414269 (E_RNA) where: Base-Base interactions energy: -425.404 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.282 local terms energy: -164.728806 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -52.010 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: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -575.547750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.547750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.848520 (E_RNA) where: Base-Base interactions energy: -409.877 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.010 local terms energy: -165.961486 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -575.920589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.920589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384470 (E_RNA) where: Base-Base interactions energy: -420.200 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.002 local terms energy: -156.182073 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -50.016 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: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -567.083449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.083449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.772708 (E_RNA) where: Base-Base interactions energy: -410.482 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.298 local terms energy: -156.992173 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.125 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: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -510.940219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.940219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.351867 (E_RNA) where: Base-Base interactions energy: -385.203 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.359 local terms energy: -128.790276 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 3.412 (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: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -508.119401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.119401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.345092 (E_RNA) where: Base-Base interactions energy: -364.521 where: short stacking energy: -136.079 Base-Backbone interact. energy: -0.294 local terms energy: -146.529683 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -485.431550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.431550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.955714 (E_RNA) where: Base-Base interactions energy: -357.488 where: short stacking energy: -131.059 Base-Backbone interact. energy: -0.674 local terms energy: -128.793572 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -498.909870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.909870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.927734 (E_RNA) where: Base-Base interactions energy: -358.633 where: short stacking energy: -136.106 Base-Backbone interact. energy: -0.303 local terms energy: -143.992378 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -473.073825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.073825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.907031 (E_RNA) where: Base-Base interactions energy: -348.663 where: short stacking energy: -139.412 Base-Backbone interact. energy: -0.688 local terms energy: -126.555777 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -472.890919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.890919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.682979 (E_RNA) where: Base-Base interactions energy: -346.652 where: short stacking energy: -127.533 Base-Backbone interact. energy: -0.746 local terms energy: -128.285229 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -585.607784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.607784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.792324 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.005 local terms energy: -159.605387 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -575.117123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.117123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.275444 (E_RNA) where: Base-Base interactions energy: -415.878 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.001 local terms energy: -159.396638 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -576.398005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.398005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.677338 (E_RNA) where: Base-Base interactions energy: -414.658 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.538 local terms energy: -161.480878 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -48.833 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -566.080047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.080047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.593078 (E_RNA) where: Base-Base interactions energy: -410.769 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.004 local terms energy: -155.820754 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -498.949701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.949701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.179431 (E_RNA) where: Base-Base interactions energy: -368.066 where: short stacking energy: -135.025 Base-Backbone interact. energy: -0.780 local terms energy: -132.333414 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -494.436999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.436999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.798887 (E_RNA) where: Base-Base interactions energy: -363.616 where: short stacking energy: -140.165 Base-Backbone interact. energy: 0.939 local terms energy: -133.121416 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -481.114830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.114830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.331490 (E_RNA) where: Base-Base interactions energy: -352.542 where: short stacking energy: -123.889 Base-Backbone interact. energy: -0.745 local terms energy: -131.043573 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 3.217 (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: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -496.493418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.493418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.617843 (E_RNA) where: Base-Base interactions energy: -364.065 where: short stacking energy: -138.562 Base-Backbone interact. energy: 4.356 local terms energy: -137.909311 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -465.745541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.745541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.682703 (E_RNA) where: Base-Base interactions energy: -351.124 where: short stacking energy: -130.329 Base-Backbone interact. energy: 0.398 local terms energy: -118.956056 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 3.937 (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: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -488.543143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.543143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.783541 (E_RNA) where: Base-Base interactions energy: -364.938 where: short stacking energy: -137.903 Base-Backbone interact. energy: -0.299 local terms energy: -126.545753 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -591.976430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.976430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.041185 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.001 local terms energy: -166.251257 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -585.205176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.205176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.490365 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.049 local terms energy: -162.558597 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -52.870 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: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -577.458111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.458111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.613350 (E_RNA) where: Base-Base interactions energy: -413.094 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.531 local terms energy: -163.988658 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -562.248823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.248823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.614533 (E_RNA) where: Base-Base interactions energy: -413.931 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.005 local terms energy: -148.678543 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.515 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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -525.428223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.428223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.377777 (E_RNA) where: Base-Base interactions energy: -384.978 where: short stacking energy: -141.690 Base-Backbone interact. energy: 0.101 local terms energy: -141.500712 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -491.799136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.799136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.591141 (E_RNA) where: Base-Base interactions energy: -361.256 where: short stacking energy: -135.877 Base-Backbone interact. energy: -1.447 local terms energy: -130.888391 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -508.524758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.524758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.919760 (E_RNA) where: Base-Base interactions energy: -371.913 where: short stacking energy: -134.979 Base-Backbone interact. energy: -1.366 local terms energy: -137.641510 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 2.395 (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: 226 Temperature: 1.250000 Total energy: -460.647480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.647480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.284617 (E_RNA) where: Base-Base interactions energy: -339.977 where: short stacking energy: -122.460 Base-Backbone interact. energy: 0.411 local terms energy: -122.719389 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -473.612118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.612118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.433965 (E_RNA) where: Base-Base interactions energy: -347.396 where: short stacking energy: -127.033 Base-Backbone interact. energy: -0.713 local terms energy: -127.324900 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -480.180301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.180301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.462683 (E_RNA) where: Base-Base interactions energy: -348.128 where: short stacking energy: -123.819 Base-Backbone interact. energy: -0.054 local terms energy: -132.280494 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -591.126361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.126361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.287018 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.000 local terms energy: -166.581608 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.161 (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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -583.243018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.243018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.744757 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.002 local terms energy: -164.367481 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -572.885782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.885782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.219741 (E_RNA) where: Base-Base interactions energy: -425.941 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.001 local terms energy: -147.277306 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -562.997522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.997522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.154423 (E_RNA) where: Base-Base interactions energy: -409.810 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.049 local terms energy: -153.295621 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -513.748073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.748073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.325015 (E_RNA) where: Base-Base interactions energy: -382.666 where: short stacking energy: -140.349 Base-Backbone interact. energy: 0.263 local terms energy: -131.921778 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -39.411 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: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -510.738430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.738430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.888146 (E_RNA) where: Base-Base interactions energy: -373.572 where: short stacking energy: -139.061 Base-Backbone interact. energy: 1.817 local terms energy: -140.133362 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -483.015174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.015174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.789991 (E_RNA) where: Base-Base interactions energy: -357.450 where: short stacking energy: -140.522 Base-Backbone interact. energy: 0.306 local terms energy: -129.645599 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 3.775 (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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -485.492812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.492812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.752722 (E_RNA) where: Base-Base interactions energy: -354.724 where: short stacking energy: -131.715 Base-Backbone interact. energy: 0.984 local terms energy: -137.012350 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -40.824 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: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -469.020777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.020777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.588956 (E_RNA) where: Base-Base interactions energy: -344.152 where: short stacking energy: -119.281 Base-Backbone interact. energy: 2.484 local terms energy: -129.920310 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -35.913 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: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -449.453608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.453608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.212675 (E_RNA) where: Base-Base interactions energy: -327.569 where: short stacking energy: -121.050 Base-Backbone interact. energy: 1.582 local terms energy: -125.874156 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -582.564006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.564006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.799102 (E_RNA) where: Base-Base interactions energy: -417.963 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.003 local terms energy: -164.833863 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.141 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: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -586.635990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.635990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.147932 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.001 local terms energy: -166.128328 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -578.592154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.592154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.927467 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.000 local terms energy: -153.825576 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -50.430 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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -557.239319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.239319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.825940 (E_RNA) where: Base-Base interactions energy: -410.773 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.001 local terms energy: -147.052272 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.885 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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -533.245955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.245955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.578203 (E_RNA) where: Base-Base interactions energy: -391.549 where: short stacking energy: -138.682 Base-Backbone interact. energy: 1.058 local terms energy: -144.086584 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -40.460 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: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -524.060941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.060941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.852506 (E_RNA) where: Base-Base interactions energy: -382.557 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.106 local terms energy: -143.189616 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -503.971052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.971052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.233405 (E_RNA) where: Base-Base interactions energy: -385.037 where: short stacking energy: -133.804 Base-Backbone interact. energy: 0.092 local terms energy: -119.288533 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -466.874708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.874708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.490616 (E_RNA) where: Base-Base interactions energy: -340.465 where: short stacking energy: -127.931 Base-Backbone interact. energy: -0.174 local terms energy: -127.851026 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -37.908 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: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -468.797727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.797727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.207103 (E_RNA) where: Base-Base interactions energy: -340.747 where: short stacking energy: -122.096 Base-Backbone interact. energy: 3.447 local terms energy: -133.906577 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -457.421282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.421282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.031081 (E_RNA) where: Base-Base interactions energy: -338.244 where: short stacking energy: -109.909 Base-Backbone interact. energy: -0.079 local terms energy: -122.708266 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 3.610 (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: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -588.234261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.234261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.703082 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.158 local terms energy: -167.052704 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -580.064129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.064129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.248281 (E_RNA) where: Base-Base interactions energy: -419.642 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.241 local terms energy: -160.365463 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -571.300148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.300148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.802788 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.002 local terms energy: -157.060453 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -50.554 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: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -562.361957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.361957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.753676 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.002 local terms energy: -152.179242 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.119 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: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -525.999190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.999190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.676347 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -138.162 Base-Backbone interact. energy: -1.324 local terms energy: -142.780858 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -518.510093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.510093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.406888 (E_RNA) where: Base-Base interactions energy: -382.963 where: short stacking energy: -142.911 Base-Backbone interact. energy: 1.681 local terms energy: -139.124750 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -491.852373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.852373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.295028 (E_RNA) where: Base-Base interactions energy: -357.537 where: short stacking energy: -131.582 Base-Backbone interact. energy: 2.408 local terms energy: -137.165495 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -485.093179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.093179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.898441 (E_RNA) where: Base-Base interactions energy: -355.626 where: short stacking energy: -131.477 Base-Backbone interact. energy: 0.197 local terms energy: -131.469578 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -462.721215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.721215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.833822 (E_RNA) where: Base-Base interactions energy: -339.132 where: short stacking energy: -127.711 Base-Backbone interact. energy: 1.150 local terms energy: -128.851286 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -435.991299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.991299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.560728 (E_RNA) where: Base-Base interactions energy: -319.829 where: short stacking energy: -119.351 Base-Backbone interact. energy: 1.157 local terms energy: -121.888854 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 4.569 (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: 230 Temperature: 0.900000 Total energy: -585.252320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.252320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.639937 (E_RNA) where: Base-Base interactions energy: -413.746 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.001 local terms energy: -171.892809 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.491 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: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -580.392623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.392623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.690244 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.000 local terms energy: -157.741637 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -51.624 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: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -578.833711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.833711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.086756 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.527 local terms energy: -157.474351 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -568.670912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.670912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.004220 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.007 local terms energy: -150.915134 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -522.939085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.939085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.652518 (E_RNA) where: Base-Base interactions energy: -392.329 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.445 local terms energy: -133.878809 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 3.713 (S_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: 230 Temperature: 1.150000 Total energy: -503.860671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.860671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.700893 (E_RNA) where: Base-Base interactions energy: -374.085 where: short stacking energy: -136.186 Base-Backbone interact. energy: 2.035 local terms energy: -135.651221 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -497.456495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.456495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.036421 (E_RNA) where: Base-Base interactions energy: -362.870 where: short stacking energy: -130.831 Base-Backbone interact. energy: -0.072 local terms energy: -136.094508 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -38.741 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: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -475.551905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.551905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.941055 (E_RNA) where: Base-Base interactions energy: -346.764 where: short stacking energy: -127.294 Base-Backbone interact. energy: -0.377 local terms energy: -131.799885 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -35.833 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: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -469.799649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.799649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.473387 (E_RNA) where: Base-Base interactions energy: -343.684 where: short stacking energy: -124.447 Base-Backbone interact. energy: -0.028 local terms energy: -127.309044 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -421.821202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.821202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.882074 (E_RNA) where: Base-Base interactions energy: -311.074 where: short stacking energy: -107.185 Base-Backbone interact. energy: 0.398 local terms energy: -116.206376 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -32.594 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: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -589.507366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.507366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.697174 (E_RNA) where: Base-Base interactions energy: -426.417 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.001 local terms energy: -163.278816 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.807 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: 231 Temperature: 0.950000 Total energy: -577.278043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.278043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555309 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.002 local terms energy: -160.838393 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -49.193 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: 231 Temperature: 1.000000 Total energy: -571.418734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.418734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.826966 (E_RNA) where: Base-Base interactions energy: -411.274 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.001 local terms energy: -160.552201 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -48.306 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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -538.132017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.132017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.868229 (E_RNA) where: Base-Base interactions energy: -398.932 where: short stacking energy: -147.221 Base-Backbone interact. energy: -1.038 local terms energy: -138.898650 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -40.326 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: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -567.458652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.458652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.301592 (E_RNA) where: Base-Base interactions energy: -409.737 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.004 local terms energy: -158.560906 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -502.892979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.892979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.165573 (E_RNA) where: Base-Base interactions energy: -365.734 where: short stacking energy: -133.786 Base-Backbone interact. energy: -0.595 local terms energy: -137.836774 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -494.041807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.041807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.862163 (E_RNA) where: Base-Base interactions energy: -365.585 where: short stacking energy: -132.698 Base-Backbone interact. energy: 0.014 local terms energy: -132.291590 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -466.133608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.133608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.234845 (E_RNA) where: Base-Base interactions energy: -366.828 where: short stacking energy: -126.130 Base-Backbone interact. energy: -0.032 local terms energy: -103.374410 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -35.256 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: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -481.986318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.986318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.511130 (E_RNA) where: Base-Base interactions energy: -360.393 where: short stacking energy: -138.124 Base-Backbone interact. energy: 0.270 local terms energy: -124.387626 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -35.562 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: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -411.097853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.097853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.219004 (E_RNA) where: Base-Base interactions energy: -304.202 where: short stacking energy: -113.939 Base-Backbone interact. energy: -0.604 local terms energy: -111.412522 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -29.547 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: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -587.866118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.866118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.198097 (E_RNA) where: Base-Base interactions energy: -428.922 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.022 local terms energy: -159.254080 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -49.962 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: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -576.161365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.161365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.321996 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.001 local terms energy: -161.399480 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -49.281 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -583.715590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.801116 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.000 local terms energy: -161.542477 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -519.609577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.609577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.028356 (E_RNA) where: Base-Base interactions energy: -376.655 where: short stacking energy: -141.534 Base-Backbone interact. energy: -1.068 local terms energy: -142.305632 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -569.723389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.978472 (E_RNA) where: Base-Base interactions energy: -404.501 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.242 local terms energy: -165.235013 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -505.366983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.366983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.863186 (E_RNA) where: Base-Base interactions energy: -378.219 where: short stacking energy: -138.829 Base-Backbone interact. energy: -0.422 local terms energy: -127.221593 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -37.280 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: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -477.819933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.819933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.030046 (E_RNA) where: Base-Base interactions energy: -351.091 where: short stacking energy: -134.756 Base-Backbone interact. energy: 0.123 local terms energy: -131.062589 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -484.981289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.981289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.048804 (E_RNA) where: Base-Base interactions energy: -355.719 where: short stacking energy: -127.732 Base-Backbone interact. energy: -0.859 local terms energy: -131.470186 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -38.063 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: 232 Temperature: 1.300000 Total energy: -441.468616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.468616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.311402 (E_RNA) where: Base-Base interactions energy: -322.844 where: short stacking energy: -115.722 Base-Backbone interact. energy: -0.329 local terms energy: -121.138318 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -434.251094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.251094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.078230 (E_RNA) where: Base-Base interactions energy: -321.425 where: short stacking energy: -118.504 Base-Backbone interact. energy: -0.485 local terms energy: -115.167905 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -598.104558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.104558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.399056 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.002 local terms energy: -165.884879 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.407 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -578.309467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.309467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.807467 (E_RNA) where: Base-Base interactions energy: -407.832 where: short stacking energy: -154.845 Base-Backbone interact. energy: -0.001 local terms energy: -171.944603 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -578.200389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.439338 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -158.461 Base-Backbone interact. energy: 0.006 local terms energy: -166.364695 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -51.026 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -571.438912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.438912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.489498 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.000 local terms energy: -153.655648 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -525.384130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.384130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.779759 (E_RNA) where: Base-Base interactions energy: -387.311 where: short stacking energy: -141.250 Base-Backbone interact. energy: -1.550 local terms energy: -137.918978 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -501.714508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.714508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.936851 (E_RNA) where: Base-Base interactions energy: -359.457 where: short stacking energy: -137.280 Base-Backbone interact. energy: 1.145 local terms energy: -144.624780 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -475.584965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.584965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.613624 (E_RNA) where: Base-Base interactions energy: -345.355 where: short stacking energy: -127.165 Base-Backbone interact. energy: -1.015 local terms energy: -131.243766 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -495.064766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.064766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.014732 (E_RNA) where: Base-Base interactions energy: -354.776 where: short stacking energy: -137.669 Base-Backbone interact. energy: -0.714 local terms energy: -142.525247 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -465.147813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.147813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.999995 (E_RNA) where: Base-Base interactions energy: -340.155 where: short stacking energy: -118.692 Base-Backbone interact. energy: -0.723 local terms energy: -126.121743 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -432.415525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.415525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.051188 (E_RNA) where: Base-Base interactions energy: -313.067 where: short stacking energy: -114.432 Base-Backbone interact. energy: -0.713 local terms energy: -121.270624 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -593.358557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.358557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.663873 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.002 local terms energy: -177.158438 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -51.497 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -577.319715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.319715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.618580 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.006 local terms energy: -155.414972 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -49.910 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -577.458427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.458427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714559 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.001 local terms energy: -159.048849 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -48.732 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: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -569.461633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.461633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.796563 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.001 local terms energy: -158.457644 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -499.128160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.128160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.134478 (E_RNA) where: Base-Base interactions energy: -361.160 where: short stacking energy: -129.959 Base-Backbone interact. energy: 0.711 local terms energy: -139.685399 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -517.768744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.768744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.919478 (E_RNA) where: Base-Base interactions energy: -384.266 where: short stacking energy: -137.979 Base-Backbone interact. energy: -1.206 local terms energy: -135.447367 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -507.880979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.880979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.345320 (E_RNA) where: Base-Base interactions energy: -379.220 where: short stacking energy: -131.752 Base-Backbone interact. energy: -0.814 local terms energy: -128.311714 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -36.115 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: 234 Temperature: 1.250000 Total energy: -466.889662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.889662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.280093 (E_RNA) where: Base-Base interactions energy: -352.095 where: short stacking energy: -125.370 Base-Backbone interact. energy: -0.397 local terms energy: -115.787924 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -38.061 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: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -434.228104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.228104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.038927 (E_RNA) where: Base-Base interactions energy: -320.794 where: short stacking energy: -108.748 Base-Backbone interact. energy: 1.306 local terms energy: -120.550481 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -450.884108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.884108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.259690 (E_RNA) where: Base-Base interactions energy: -337.263 where: short stacking energy: -115.975 Base-Backbone interact. energy: -1.274 local terms energy: -115.722749 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -586.343539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.343539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.808745 (E_RNA) where: Base-Base interactions energy: -420.309 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.002 local terms energy: -166.497774 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -51.819 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: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -582.308446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.308446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.520957 (E_RNA) where: Base-Base interactions energy: -423.813 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.012 local terms energy: -158.695636 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -580.838021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.838021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.073411 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.003 local terms energy: -162.018371 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -565.719344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.719344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.221920 (E_RNA) where: Base-Base interactions energy: -408.857 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.417 local terms energy: -156.947519 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -49.358 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: 235 Temperature: 1.100000 Total energy: -492.741080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.741080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.141060 (E_RNA) where: Base-Base interactions energy: -354.484 where: short stacking energy: -128.540 Base-Backbone interact. energy: 0.499 local terms energy: -143.156192 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -507.811648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.811648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.408379 (E_RNA) where: Base-Base interactions energy: -382.671 where: short stacking energy: -134.972 Base-Backbone interact. energy: 2.227 local terms energy: -127.963465 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -40.877 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: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -505.683698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.683698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.761010 (E_RNA) where: Base-Base interactions energy: -376.512 where: short stacking energy: -134.961 Base-Backbone interact. energy: 1.868 local terms energy: -132.116735 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -473.949387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.949387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.112412 (E_RNA) where: Base-Base interactions energy: -353.749 where: short stacking energy: -126.611 Base-Backbone interact. energy: 3.009 local terms energy: -124.466156 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -446.171004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.171004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.279473 (E_RNA) where: Base-Base interactions energy: -334.743 where: short stacking energy: -122.938 Base-Backbone interact. energy: 6.546 local terms energy: -120.082680 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -446.036163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.036163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.301221 (E_RNA) where: Base-Base interactions energy: -325.541 where: short stacking energy: -115.835 Base-Backbone interact. energy: -0.492 local terms energy: -123.267760 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -596.304216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.304216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.502233 (E_RNA) where: Base-Base interactions energy: -428.008 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.006 local terms energy: -168.488257 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -52.362 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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -576.953908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.953908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.112278 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.001 local terms energy: -161.364593 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -573.683114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.683114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.953912 (E_RNA) where: Base-Base interactions energy: -415.170 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.001 local terms energy: -159.335099 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -564.882575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.882575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.006384 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.016 local terms energy: -154.238253 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -514.454694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.454694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.072404 (E_RNA) where: Base-Base interactions energy: -377.967 where: short stacking energy: -139.225 Base-Backbone interact. energy: -0.075 local terms energy: -137.030058 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -39.118 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -485.674098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.674098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.557322 (E_RNA) where: Base-Base interactions energy: -353.568 where: short stacking energy: -125.747 Base-Backbone interact. energy: 1.367 local terms energy: -134.356946 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -475.338222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.338222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.153342 (E_RNA) where: Base-Base interactions energy: -343.936 where: short stacking energy: -123.455 Base-Backbone interact. energy: 1.575 local terms energy: -134.792843 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -505.767283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.767283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.318375 (E_RNA) where: Base-Base interactions energy: -373.699 where: short stacking energy: -130.280 Base-Backbone interact. energy: 0.447 local terms energy: -133.065958 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -471.374938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.374938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.810385 (E_RNA) where: Base-Base interactions energy: -350.935 where: short stacking energy: -126.352 Base-Backbone interact. energy: -0.121 local terms energy: -124.753930 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -35.187 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: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -458.440105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.440105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.228988 (E_RNA) where: Base-Base interactions energy: -341.725 where: short stacking energy: -127.883 Base-Backbone interact. energy: -1.579 local terms energy: -118.924949 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -585.878623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.878623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.187236 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.000 local terms energy: -172.544094 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -51.241 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: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -583.552409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.552409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.909668 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.001 local terms energy: -167.155552 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -574.146958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.320940 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.006 local terms energy: -157.735430 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -556.493382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.493382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.205224 (E_RNA) where: Base-Base interactions energy: -407.533 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.016 local terms energy: -149.656041 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -49.469 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: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -516.537305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.537305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.039233 (E_RNA) where: Base-Base interactions energy: -374.942 where: short stacking energy: -134.633 Base-Backbone interact. energy: 3.348 local terms energy: -145.445522 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -493.582642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.582642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.885365 (E_RNA) where: Base-Base interactions energy: -368.682 where: short stacking energy: -127.685 Base-Backbone interact. energy: -0.821 local terms energy: -124.382255 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -36.773 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: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -482.409791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.409791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.588561 (E_RNA) where: Base-Base interactions energy: -356.184 where: short stacking energy: -126.156 Base-Backbone interact. energy: -1.330 local terms energy: -129.073908 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -495.807734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.807734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.309519 (E_RNA) where: Base-Base interactions energy: -370.440 where: short stacking energy: -133.638 Base-Backbone interact. energy: 1.809 local terms energy: -134.678063 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 7.502 (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: 237 Temperature: 1.300000 Total energy: -462.894119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.894119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.417710 (E_RNA) where: Base-Base interactions energy: -346.841 where: short stacking energy: -129.513 Base-Backbone interact. energy: -0.195 local terms energy: -121.381836 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -468.844589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.844589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.628831 (E_RNA) where: Base-Base interactions energy: -358.266 where: short stacking energy: -132.681 Base-Backbone interact. energy: 0.967 local terms energy: -113.330149 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -585.303990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.303990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.487781 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.242 local terms energy: -157.955658 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.244 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: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -596.793219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.793219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.025912 (E_RNA) where: Base-Base interactions energy: -434.472 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.003 local terms energy: -162.550648 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -50.814 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: 238 Temperature: 1.000000 Total energy: -587.109682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.109682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.385307 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.000 local terms energy: -164.128264 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -566.451078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.451078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.734343 (E_RNA) where: Base-Base interactions energy: -414.651 where: short stacking energy: -155.622 Base-Backbone interact. energy: -0.000 local terms energy: -152.083458 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.062 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: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -500.201791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.201791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.557966 (E_RNA) where: Base-Base interactions energy: -363.680 where: short stacking energy: -134.008 Base-Backbone interact. energy: 0.760 local terms energy: -140.638015 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -520.154263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.154263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.767144 (E_RNA) where: Base-Base interactions energy: -381.928 where: short stacking energy: -141.584 Base-Backbone interact. energy: 0.015 local terms energy: -138.853664 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -502.218580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.218580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.393181 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -137.014 Base-Backbone interact. energy: 1.327 local terms energy: -128.020265 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -478.284804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.284804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.737770 (E_RNA) where: Base-Base interactions energy: -360.477 where: short stacking energy: -133.314 Base-Backbone interact. energy: 0.787 local terms energy: -120.047584 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -462.368486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.368486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.591087 (E_RNA) where: Base-Base interactions energy: -343.564 where: short stacking energy: -126.735 Base-Backbone interact. energy: -0.235 local terms energy: -119.792158 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -439.239199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.239199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.651663 (E_RNA) where: Base-Base interactions energy: -321.817 where: short stacking energy: -112.748 Base-Backbone interact. energy: -1.113 local terms energy: -117.721678 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -597.716794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.716794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.968201 (E_RNA) where: Base-Base interactions energy: -428.551 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.041 local terms energy: -170.599687 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -577.559852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.559852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979342 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.001 local terms energy: -156.524173 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -574.342555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.342555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.499488 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.017 local terms energy: -156.951934 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -565.468236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.468236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.667335 (E_RNA) where: Base-Base interactions energy: -411.674 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.002 local terms energy: -153.991046 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -514.965439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.965439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.808418 (E_RNA) where: Base-Base interactions energy: -382.801 where: short stacking energy: -140.172 Base-Backbone interact. energy: -0.068 local terms energy: -132.939104 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -509.305146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.305146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.058453 (E_RNA) where: Base-Base interactions energy: -367.384 where: short stacking energy: -138.457 Base-Backbone interact. energy: 0.785 local terms energy: -143.459252 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -41.083 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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -509.369824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.369824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.839485 (E_RNA) where: Base-Base interactions energy: -382.543 where: short stacking energy: -134.976 Base-Backbone interact. energy: -1.032 local terms energy: -126.264568 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -492.541628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.541628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.865895 (E_RNA) where: Base-Base interactions energy: -358.602 where: short stacking energy: -132.777 Base-Backbone interact. energy: -1.081 local terms energy: -133.183557 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -39.392 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: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -474.483244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.483244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.528976 (E_RNA) where: Base-Base interactions energy: -363.409 where: short stacking energy: -132.592 Base-Backbone interact. energy: -0.619 local terms energy: -112.501243 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -412.441940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.441940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.417220 (E_RNA) where: Base-Base interactions energy: -300.367 where: short stacking energy: -111.646 Base-Backbone interact. energy: 0.267 local terms energy: -118.317096 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 5.975 (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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -583.326784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.326784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596723 (E_RNA) where: Base-Base interactions energy: -423.186 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.045 local terms energy: -160.365757 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.849 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: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -583.278276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.278276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.525022 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.002 local terms energy: -160.221817 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -567.384315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.384315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715365 (E_RNA) where: Base-Base interactions energy: -414.696 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.001 local terms energy: -153.017719 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.567 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -584.014063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.014063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.781352 (E_RNA) where: Base-Base interactions energy: -420.812 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.001 local terms energy: -163.968607 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.066 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: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -524.448479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.448479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.100197 (E_RNA) where: Base-Base interactions energy: -383.908 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.380 local terms energy: -140.812479 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -498.999313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.999313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.108265 (E_RNA) where: Base-Base interactions energy: -363.434 where: short stacking energy: -127.665 Base-Backbone interact. energy: -1.311 local terms energy: -135.363848 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -509.065907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.065907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.263834 (E_RNA) where: Base-Base interactions energy: -372.166 where: short stacking energy: -138.224 Base-Backbone interact. energy: 0.487 local terms energy: -138.585022 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -492.216836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.216836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.178078 (E_RNA) where: Base-Base interactions energy: -374.623 where: short stacking energy: -139.985 Base-Backbone interact. energy: -0.506 local terms energy: -118.048405 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -35.803 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: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -463.410811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.410811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.873693 (E_RNA) where: Base-Base interactions energy: -342.389 where: short stacking energy: -125.340 Base-Backbone interact. energy: 1.463 local terms energy: -123.947675 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -430.758318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.758318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.908031 (E_RNA) where: Base-Base interactions energy: -315.377 where: short stacking energy: -114.724 Base-Backbone interact. energy: -0.255 local terms energy: -121.276578 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -585.479096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.479096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.609401 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.001 local terms energy: -164.968791 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -578.049515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.049515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.521821 (E_RNA) where: Base-Base interactions energy: -421.307 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.000 local terms energy: -157.214453 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -48.294 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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -554.888681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.888681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.168835 (E_RNA) where: Base-Base interactions energy: -403.304 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.009 local terms energy: -151.855902 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -47.180 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: 241 Temperature: 1.050000 Total energy: -525.834972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.834972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.436304 (E_RNA) where: Base-Base interactions energy: -383.018 where: short stacking energy: -143.816 Base-Backbone interact. energy: 0.947 local terms energy: -144.364764 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -38.505 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: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -573.928541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.928541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090376 (E_RNA) where: Base-Base interactions energy: -414.333 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.247 local terms energy: -159.510515 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -500.842429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.842429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.192620 (E_RNA) where: Base-Base interactions energy: -372.583 where: short stacking energy: -139.483 Base-Backbone interact. energy: -0.386 local terms energy: -129.224359 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -499.693890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.693890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.507701 (E_RNA) where: Base-Base interactions energy: -369.967 where: short stacking energy: -131.027 Base-Backbone interact. energy: -0.632 local terms energy: -132.267206 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -478.442582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.442582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.230704 (E_RNA) where: Base-Base interactions energy: -353.428 where: short stacking energy: -127.419 Base-Backbone interact. energy: -0.762 local terms energy: -128.040899 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -35.320 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: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -461.709266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.709266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.824604 (E_RNA) where: Base-Base interactions energy: -348.303 where: short stacking energy: -130.121 Base-Backbone interact. energy: 0.970 local terms energy: -118.492203 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -431.442431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.442431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.887379 (E_RNA) where: Base-Base interactions energy: -306.526 where: short stacking energy: -119.429 Base-Backbone interact. energy: 0.490 local terms energy: -132.097053 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -581.717439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.717439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943809 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.122 local terms energy: -164.435366 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.245 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: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -577.466609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.466609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.770557 (E_RNA) where: Base-Base interactions energy: -418.993 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.001 local terms energy: -158.777113 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -49.843 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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -556.831853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.831853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.234914 (E_RNA) where: Base-Base interactions energy: -400.222 where: short stacking energy: -154.065 Base-Backbone interact. energy: -0.003 local terms energy: -157.010618 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -45.896 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: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -523.027088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.027088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.406531 (E_RNA) where: Base-Base interactions energy: -376.296 where: short stacking energy: -138.153 Base-Backbone interact. energy: 0.495 local terms energy: -147.606322 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -40.583 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -565.875432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.875432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.515995 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.596 local terms energy: -154.908323 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -50.376 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: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -529.676293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.676293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.613241 (E_RNA) where: Base-Base interactions energy: -382.621 where: short stacking energy: -145.585 Base-Backbone interact. energy: -1.410 local terms energy: -146.582095 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -41.883 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: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -498.535675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.535675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.927585 (E_RNA) where: Base-Base interactions energy: -376.069 where: short stacking energy: -137.530 Base-Backbone interact. energy: 0.095 local terms energy: -123.953400 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -494.066146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.066146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.878296 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -138.542 Base-Backbone interact. energy: -0.586 local terms energy: -125.947432 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -470.804182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.804182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.014231 (E_RNA) where: Base-Base interactions energy: -340.219 where: short stacking energy: -123.097 Base-Backbone interact. energy: -0.906 local terms energy: -133.888733 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 4.210 (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: 242 Temperature: 1.350000 Total energy: -427.587751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.587751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.655350 (E_RNA) where: Base-Base interactions energy: -323.049 where: short stacking energy: -121.909 Base-Backbone interact. energy: 1.083 local terms energy: -109.047595 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -9.755 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 3.068 (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: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -583.502250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.502250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.970925 (E_RNA) where: Base-Base interactions energy: -424.387 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.368 local terms energy: -159.216321 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -580.660523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.660523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.590680 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.007 local terms energy: -165.119985 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -564.364322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.364322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.831815 (E_RNA) where: Base-Base interactions energy: -411.424 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.001 local terms energy: -153.407437 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.015 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -562.221520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.221520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.695068 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.244 local terms energy: -157.107722 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -49.053 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: 243 Temperature: 1.100000 Total energy: -514.660385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.660385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.557520 (E_RNA) where: Base-Base interactions energy: -370.504 where: short stacking energy: -138.955 Base-Backbone interact. energy: -0.872 local terms energy: -145.181573 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -510.523103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.523103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.255638 (E_RNA) where: Base-Base interactions energy: -373.008 where: short stacking energy: -140.874 Base-Backbone interact. energy: 1.719 local terms energy: -140.966449 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -38.865 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: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -513.616572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.616572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.090440 (E_RNA) where: Base-Base interactions energy: -380.100 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.883 local terms energy: -133.106762 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -490.427129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.427129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.071966 (E_RNA) where: Base-Base interactions energy: -353.611 where: short stacking energy: -119.207 Base-Backbone interact. energy: -0.575 local terms energy: -136.886544 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -475.108505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.108505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.881997 (E_RNA) where: Base-Base interactions energy: -352.501 where: short stacking energy: -129.056 Base-Backbone interact. energy: -0.265 local terms energy: -123.116431 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -434.623100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.623100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.674305 (E_RNA) where: Base-Base interactions energy: -329.805 where: short stacking energy: -114.117 Base-Backbone interact. energy: -1.117 local terms energy: -106.752394 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -583.013721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.013721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.527268 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.001 local terms energy: -157.663913 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -569.203542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.203542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.628164 (E_RNA) where: Base-Base interactions energy: -413.376 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.002 local terms energy: -156.584380 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -572.264020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.264020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.668596 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.212 local terms energy: -157.155920 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -49.742 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: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -560.100423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.100423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.465347 (E_RNA) where: Base-Base interactions energy: -402.930 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.122 local terms energy: -157.413138 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -520.359800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.359800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.107049 (E_RNA) where: Base-Base interactions energy: -382.487 where: short stacking energy: -143.226 Base-Backbone interact. energy: -0.492 local terms energy: -139.128740 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -42.694 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: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -506.399776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.399776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.392784 (E_RNA) where: Base-Base interactions energy: -379.864 where: short stacking energy: -139.229 Base-Backbone interact. energy: 2.775 local terms energy: -130.303655 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -500.815414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.815414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.234169 (E_RNA) where: Base-Base interactions energy: -364.699 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.222 local terms energy: -140.313298 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -486.022586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.022586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.901768 (E_RNA) where: Base-Base interactions energy: -357.448 where: short stacking energy: -126.522 Base-Backbone interact. energy: -2.266 local terms energy: -127.188134 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -469.116920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.116920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.508657 (E_RNA) where: Base-Base interactions energy: -338.311 where: short stacking energy: -128.593 Base-Backbone interact. energy: -1.175 local terms energy: -131.023369 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -432.411897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.411897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.904428 (E_RNA) where: Base-Base interactions energy: -312.971 where: short stacking energy: -106.228 Base-Backbone interact. energy: -0.357 local terms energy: -122.940020 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -581.877820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143921 (E_RNA) where: Base-Base interactions energy: -426.750 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.289 local terms energy: -156.350521 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -582.481057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.481057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.583501 (E_RNA) where: Base-Base interactions energy: -420.766 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.003 local terms energy: -161.814819 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -52.049 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: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -576.952829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.952829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.281787 (E_RNA) where: Base-Base interactions energy: -416.947 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.487 local terms energy: -159.847640 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -562.197936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.197936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.474989 (E_RNA) where: Base-Base interactions energy: -406.913 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.001 local terms energy: -155.560906 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -48.154 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: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -519.991137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.991137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.368029 (E_RNA) where: Base-Base interactions energy: -381.951 where: short stacking energy: -139.814 Base-Backbone interact. energy: 0.581 local terms energy: -138.998340 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -511.800147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.800147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.118540 (E_RNA) where: Base-Base interactions energy: -361.792 where: short stacking energy: -137.583 Base-Backbone interact. energy: 0.054 local terms energy: -151.380351 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -40.256 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: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -504.412329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.412329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.106163 (E_RNA) where: Base-Base interactions energy: -377.439 where: short stacking energy: -138.478 Base-Backbone interact. energy: 2.940 local terms energy: -130.607702 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -40.508 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: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -483.862004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.862004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.459946 (E_RNA) where: Base-Base interactions energy: -355.731 where: short stacking energy: -131.731 Base-Backbone interact. energy: -0.166 local terms energy: -130.563205 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -486.929476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.929476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.132815 (E_RNA) where: Base-Base interactions energy: -361.237 where: short stacking energy: -135.524 Base-Backbone interact. energy: -0.641 local terms energy: -129.254729 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 4.203 (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: 245 Temperature: 1.350000 Total energy: -398.180205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.180205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.447535 (E_RNA) where: Base-Base interactions energy: -298.228 where: short stacking energy: -100.689 Base-Backbone interact. energy: 3.245 local terms energy: -112.464431 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -586.334400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.334400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.591532 (E_RNA) where: Base-Base interactions energy: -427.646 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.007 local terms energy: -158.939502 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -47.328 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: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -579.145107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.145107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.406670 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.130 local terms energy: -156.215855 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.064 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: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -574.186267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.186267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.596865 (E_RNA) where: Base-Base interactions energy: -419.398 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.001 local terms energy: -155.197543 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -48.930 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -563.585683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.585683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.932799 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.787 local terms energy: -155.405720 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -50.436 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: 246 Temperature: 1.100000 Total energy: -531.496134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.496134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.593969 (E_RNA) where: Base-Base interactions energy: -385.776 where: short stacking energy: -145.497 Base-Backbone interact. energy: -0.161 local terms energy: -145.656099 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -501.374997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.374997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.903480 (E_RNA) where: Base-Base interactions energy: -369.533 where: short stacking energy: -132.737 Base-Backbone interact. energy: 0.706 local terms energy: -134.420124 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -488.591471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.591471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.347488 (E_RNA) where: Base-Base interactions energy: -361.831 where: short stacking energy: -126.313 Base-Backbone interact. energy: -0.694 local terms energy: -132.822481 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 6.756 (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: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -475.934606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.934606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.952756 (E_RNA) where: Base-Base interactions energy: -354.085 where: short stacking energy: -125.926 Base-Backbone interact. energy: -0.590 local terms energy: -126.277402 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -489.708985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.708985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.586421 (E_RNA) where: Base-Base interactions energy: -370.535 where: short stacking energy: -140.019 Base-Backbone interact. energy: 1.420 local terms energy: -121.471698 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -387.195979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.195979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.671340 (E_RNA) where: Base-Base interactions energy: -279.766 where: short stacking energy: -101.867 Base-Backbone interact. energy: -0.352 local terms energy: -110.553692 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 3.475 (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: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -581.796217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.796217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.856739 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.004 local terms energy: -159.495425 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -588.464157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.597991 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.001 local terms energy: -162.181335 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -576.889252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.889252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132600 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.125 local terms energy: -159.341284 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -50.021 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: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -565.801208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.070003 (E_RNA) where: Base-Base interactions energy: -407.834 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.239 local terms energy: -157.996506 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -511.190613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.190613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.744998 (E_RNA) where: Base-Base interactions energy: -366.853 where: short stacking energy: -132.546 Base-Backbone interact. energy: -1.557 local terms energy: -143.335454 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -40.823 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: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -507.994968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.994968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.837057 (E_RNA) where: Base-Base interactions energy: -369.247 where: short stacking energy: -138.712 Base-Backbone interact. energy: 0.405 local terms energy: -142.995040 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 3.842 (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: 247 Temperature: 1.200000 Total energy: -502.854623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.854623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.635298 (E_RNA) where: Base-Base interactions energy: -367.600 where: short stacking energy: -131.738 Base-Backbone interact. energy: -2.135 local terms energy: -133.901160 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -37.829 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: 247 Temperature: 1.250000 Total energy: -505.847691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.847691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.527699 (E_RNA) where: Base-Base interactions energy: -380.898 where: short stacking energy: -141.923 Base-Backbone interact. energy: 5.834 local terms energy: -133.463015 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -479.586895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.586895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.097488 (E_RNA) where: Base-Base interactions energy: -354.754 where: short stacking energy: -126.767 Base-Backbone interact. energy: -0.058 local terms energy: -125.286052 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -38.296 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: 247 Temperature: 1.350000 Total energy: -409.747604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.747604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.669139 (E_RNA) where: Base-Base interactions energy: -304.994 where: short stacking energy: -103.879 Base-Backbone interact. energy: -0.472 local terms energy: -111.203223 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 6.922 (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: 248 Temperature: 0.900000 Total energy: -585.498139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.498139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.916686 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.048 local terms energy: -162.816866 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -50.832 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: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -586.719930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.719930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.060454 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.001 local terms energy: -164.255459 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -50.219 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: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -567.373112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.373112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767206 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.008 local terms energy: -155.128445 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -52.400 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: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -573.053021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.053021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.562177 (E_RNA) where: Base-Base interactions energy: -412.697 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.001 local terms energy: -160.864224 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -48.203 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: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -515.795429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.795429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.643716 (E_RNA) where: Base-Base interactions energy: -374.497 where: short stacking energy: -136.118 Base-Backbone interact. energy: 2.319 local terms energy: -144.466378 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -510.060007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.060007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.650066 (E_RNA) where: Base-Base interactions energy: -364.170 where: short stacking energy: -132.179 Base-Backbone interact. energy: -0.520 local terms energy: -149.960355 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 4.590 (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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -505.017937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.017937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.883608 (E_RNA) where: Base-Base interactions energy: -364.790 where: short stacking energy: -136.529 Base-Backbone interact. energy: 4.169 local terms energy: -145.263068 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -40.178 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: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -497.649320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.649320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.859126 (E_RNA) where: Base-Base interactions energy: -363.345 where: short stacking energy: -138.438 Base-Backbone interact. energy: 0.309 local terms energy: -136.823464 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -41.346 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: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -486.395805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.395805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.068157 (E_RNA) where: Base-Base interactions energy: -358.694 where: short stacking energy: -134.417 Base-Backbone interact. energy: -0.216 local terms energy: -129.157788 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -40.806 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: 248 Temperature: 1.350000 Total energy: -398.295842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.295842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.584719 (E_RNA) where: Base-Base interactions energy: -303.628 where: short stacking energy: -98.949 Base-Backbone interact. energy: -0.214 local terms energy: -101.742079 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -591.251551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.251551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.635103 (E_RNA) where: Base-Base interactions energy: -423.840 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.001 local terms energy: -167.794323 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -575.902120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.902120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.227162 (E_RNA) where: Base-Base interactions energy: -413.493 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.238 local terms energy: -163.421857 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -565.563917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.563917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874394 (E_RNA) where: Base-Base interactions energy: -406.748 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.003 local terms energy: -159.122983 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.493 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: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -570.416839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.416839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.781738 (E_RNA) where: Base-Base interactions energy: -413.442 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.156 local terms energy: -157.183885 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -511.054029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.054029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.356053 (E_RNA) where: Base-Base interactions energy: -365.595 where: short stacking energy: -142.715 Base-Backbone interact. energy: 0.084 local terms energy: -146.845001 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -518.375747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.375747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.073225 (E_RNA) where: Base-Base interactions energy: -376.791 where: short stacking energy: -139.635 Base-Backbone interact. energy: -1.491 local terms energy: -141.790465 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -42.611 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: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -498.004089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.004089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.664037 (E_RNA) where: Base-Base interactions energy: -367.936 where: short stacking energy: -133.713 Base-Backbone interact. energy: -0.371 local terms energy: -130.356357 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -499.695384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.695384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.377178 (E_RNA) where: Base-Base interactions energy: -366.645 where: short stacking energy: -129.928 Base-Backbone interact. energy: 2.639 local terms energy: -136.370885 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -468.040280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.040280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.729845 (E_RNA) where: Base-Base interactions energy: -344.638 where: short stacking energy: -130.414 Base-Backbone interact. energy: 2.665 local terms energy: -128.756563 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -430.428309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.428309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.580238 (E_RNA) where: Base-Base interactions energy: -314.887 where: short stacking energy: -110.997 Base-Backbone interact. energy: -1.877 local terms energy: -119.603768 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -589.839245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.839245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.879223 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.000 local terms energy: -167.279370 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -582.113661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662430 (E_RNA) where: Base-Base interactions energy: -414.755 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.005 local terms energy: -167.902368 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -52.557 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: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -574.282510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.282510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.744799 (E_RNA) where: Base-Base interactions energy: -410.743 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.001 local terms energy: -164.001137 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -565.759967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.759967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238651 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.585 local terms energy: -154.487645 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -510.623439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.623439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.897811 (E_RNA) where: Base-Base interactions energy: -381.230 where: short stacking energy: -136.643 Base-Backbone interact. energy: 1.443 local terms energy: -131.519589 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.274 (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: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -521.415604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.415604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.035606 (E_RNA) where: Base-Base interactions energy: -377.280 where: short stacking energy: -142.483 Base-Backbone interact. energy: -0.318 local terms energy: -144.437242 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -490.447340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.447340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.030769 (E_RNA) where: Base-Base interactions energy: -365.501 where: short stacking energy: -131.185 Base-Backbone interact. energy: -0.424 local terms energy: -125.106499 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -498.778173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.778173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.161002 (E_RNA) where: Base-Base interactions energy: -380.629 where: short stacking energy: -141.875 Base-Backbone interact. energy: 6.300 local terms energy: -124.832261 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -459.088336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.088336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.348409 (E_RNA) where: Base-Base interactions energy: -347.998 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.028 local terms energy: -113.322486 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -432.107562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.107562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.352912 (E_RNA) where: Base-Base interactions energy: -327.262 where: short stacking energy: -123.328 Base-Backbone interact. energy: -0.336 local terms energy: -112.985069 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -580.776896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.776896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471970 (E_RNA) where: Base-Base interactions energy: -421.807 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.065 local terms energy: -160.723521 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -581.121097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.121097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.315826 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.003 local terms energy: -164.928272 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -48.572 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: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -575.304660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.304660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.554070 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.127 local terms energy: -153.494257 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -48.126 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -568.228253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.228253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.838450 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.002 local terms energy: -154.529646 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.099 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: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -508.761528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.761528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.507752 (E_RNA) where: Base-Base interactions energy: -375.804 where: short stacking energy: -134.429 Base-Backbone interact. energy: -0.371 local terms energy: -133.332392 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -38.375 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: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -502.258591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.258591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.609008 (E_RNA) where: Base-Base interactions energy: -375.849 where: short stacking energy: -136.554 Base-Backbone interact. energy: -0.721 local terms energy: -126.038519 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -504.225280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.225280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.645747 (E_RNA) where: Base-Base interactions energy: -371.396 where: short stacking energy: -133.747 Base-Backbone interact. energy: -2.527 local terms energy: -132.723491 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -480.435708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.435708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.804430 (E_RNA) where: Base-Base interactions energy: -359.464 where: short stacking energy: -138.929 Base-Backbone interact. energy: 2.628 local terms energy: -124.968453 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -483.361048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.361048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.581616 (E_RNA) where: Base-Base interactions energy: -361.790 where: short stacking energy: -134.446 Base-Backbone interact. energy: 0.944 local terms energy: -123.735454 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -37.358 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -410.481847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.481847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.004316 (E_RNA) where: Base-Base interactions energy: -311.045 where: short stacking energy: -107.809 Base-Backbone interact. energy: 2.061 local terms energy: -109.714255 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -588.142110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.142110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.155929 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.001 local terms energy: -161.551661 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -584.657656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.657656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.884353 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -159.800 Base-Backbone interact. energy: -0.002 local terms energy: -160.096601 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -583.003284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.003284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.409599 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.001 local terms energy: -166.108814 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -569.890884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.890884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.974485 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.002 local terms energy: -153.341129 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -520.145312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.145312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.582078 (E_RNA) where: Base-Base interactions energy: -382.949 where: short stacking energy: -139.846 Base-Backbone interact. energy: 2.060 local terms energy: -142.693695 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -39.038 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: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -504.515001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.515001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.844207 (E_RNA) where: Base-Base interactions energy: -361.516 where: short stacking energy: -129.125 Base-Backbone interact. energy: -0.169 local terms energy: -144.158503 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -516.828126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.828126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.633074 (E_RNA) where: Base-Base interactions energy: -379.006 where: short stacking energy: -137.189 Base-Backbone interact. energy: -1.028 local terms energy: -137.644167 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -491.267859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.267859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.540405 (E_RNA) where: Base-Base interactions energy: -354.620 where: short stacking energy: -129.177 Base-Backbone interact. energy: -0.353 local terms energy: -139.567944 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -406.957028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.957028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.865805 (E_RNA) where: Base-Base interactions energy: -293.852 where: short stacking energy: -107.352 Base-Backbone interact. energy: -1.349 local terms energy: -114.777145 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -484.240033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.240033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.990667 (E_RNA) where: Base-Base interactions energy: -357.747 where: short stacking energy: -131.423 Base-Backbone interact. energy: -0.373 local terms energy: -128.870725 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -594.387698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.387698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.478886 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.001 local terms energy: -166.145742 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -586.693525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.693525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749586 (E_RNA) where: Base-Base interactions energy: -421.985 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.005 local terms energy: -164.759635 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -574.899782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.899782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.640776 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.001 local terms energy: -163.621286 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -51.021 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: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -561.832038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.832038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.428746 (E_RNA) where: Base-Base interactions energy: -402.666 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.010 local terms energy: -159.753229 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -504.659789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.659789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.497762 (E_RNA) where: Base-Base interactions energy: -369.789 where: short stacking energy: -135.797 Base-Backbone interact. energy: -0.091 local terms energy: -135.617605 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -500.609846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.609846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.883165 (E_RNA) where: Base-Base interactions energy: -373.238 where: short stacking energy: -142.730 Base-Backbone interact. energy: -1.008 local terms energy: -131.636956 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -514.124837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.124837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.088264 (E_RNA) where: Base-Base interactions energy: -377.891 where: short stacking energy: -139.166 Base-Backbone interact. energy: 1.131 local terms energy: -138.328550 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -477.646102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.646102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.700968 (E_RNA) where: Base-Base interactions energy: -350.402 where: short stacking energy: -125.243 Base-Backbone interact. energy: -0.594 local terms energy: -131.705811 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -446.664010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.664010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.613699 (E_RNA) where: Base-Base interactions energy: -341.982 where: short stacking energy: -121.164 Base-Backbone interact. energy: 4.589 local terms energy: -111.220299 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -482.992514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.992514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.022234 (E_RNA) where: Base-Base interactions energy: -359.467 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.072 local terms energy: -126.482783 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 3.030 (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: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -589.966760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.966760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.198221 (E_RNA) where: Base-Base interactions energy: -421.675 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.001 local terms energy: -168.521875 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -581.124865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.124865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.384802 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.001 local terms energy: -159.391127 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -579.958662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.958662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.277320 (E_RNA) where: Base-Base interactions energy: -423.007 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.004 local terms energy: -157.266941 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -50.538 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: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -568.990627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.990627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.489289 (E_RNA) where: Base-Base interactions energy: -419.468 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.490 local terms energy: -149.530920 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -504.691356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.691356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.557581 (E_RNA) where: Base-Base interactions energy: -372.164 where: short stacking energy: -134.370 Base-Backbone interact. energy: 3.320 local terms energy: -140.714060 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -508.853918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.853918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.188846 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -137.111 Base-Backbone interact. energy: 3.536 local terms energy: -136.366625 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -512.134006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.134006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.596489 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -139.402 Base-Backbone interact. energy: -0.373 local terms energy: -128.323492 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -40.797 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: 254 Temperature: 1.250000 Total energy: -495.401817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.401817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.345405 (E_RNA) where: Base-Base interactions energy: -354.441 where: short stacking energy: -129.191 Base-Backbone interact. energy: 0.300 local terms energy: -143.204378 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -477.460658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.460658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.509317 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -125.821 Base-Backbone interact. energy: 1.613 local terms energy: -118.886145 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -407.462526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.462526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.509178 (E_RNA) where: Base-Base interactions energy: -308.877 where: short stacking energy: -114.454 Base-Backbone interact. energy: 2.126 local terms energy: -108.187763 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -588.372222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.372222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.455067 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.855 local terms energy: -165.319394 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -571.168466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.168466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.564455 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.001 local terms energy: -158.407793 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -575.941407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.941407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.354068 (E_RNA) where: Base-Base interactions energy: -413.485 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.000 local terms energy: -162.868183 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -48.728 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: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -553.651392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.651392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.855924 (E_RNA) where: Base-Base interactions energy: -403.335 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.001 local terms energy: -150.520231 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -45.844 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: 255 Temperature: 1.100000 Total energy: -505.737585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.737585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.316681 (E_RNA) where: Base-Base interactions energy: -364.376 where: short stacking energy: -127.451 Base-Backbone interact. energy: 1.746 local terms energy: -148.201543 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -491.100489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.100489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.269528 (E_RNA) where: Base-Base interactions energy: -364.205 where: short stacking energy: -132.154 Base-Backbone interact. energy: 0.014 local terms energy: -130.078569 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -515.779063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.779063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.576232 (E_RNA) where: Base-Base interactions energy: -377.079 where: short stacking energy: -134.039 Base-Backbone interact. energy: 0.038 local terms energy: -142.928182 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -491.893348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.893348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.414770 (E_RNA) where: Base-Base interactions energy: -360.764 where: short stacking energy: -138.213 Base-Backbone interact. energy: -0.717 local terms energy: -131.933397 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -487.661746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.661746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.269564 (E_RNA) where: Base-Base interactions energy: -357.935 where: short stacking energy: -133.394 Base-Backbone interact. energy: 0.231 local terms energy: -133.565571 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -414.670559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.670559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.050394 (E_RNA) where: Base-Base interactions energy: -315.861 where: short stacking energy: -109.191 Base-Backbone interact. energy: 1.211 local terms energy: -103.400428 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -34.691 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: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -580.615478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.615478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.277788 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.007 local terms energy: -160.519699 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -49.327 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: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -581.625013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.625013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.778452 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.002 local terms energy: -168.987083 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -51.493 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -579.202323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.202323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.367000 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -160.364 Base-Backbone interact. energy: 0.658 local terms energy: -164.552983 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.614 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: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -552.280271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.280271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484681 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.241 local terms energy: -152.164084 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -500.038817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.038817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.973587 (E_RNA) where: Base-Base interactions energy: -369.561 where: short stacking energy: -139.886 Base-Backbone interact. energy: 2.566 local terms energy: -136.314636 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -507.320404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.320404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.250060 (E_RNA) where: Base-Base interactions energy: -376.659 where: short stacking energy: -140.432 Base-Backbone interact. energy: 3.873 local terms energy: -137.464806 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -498.727859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.727859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.974894 (E_RNA) where: Base-Base interactions energy: -372.087 where: short stacking energy: -130.063 Base-Backbone interact. energy: -0.152 local terms energy: -128.735904 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -491.752283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.752283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.628541 (E_RNA) where: Base-Base interactions energy: -364.600 where: short stacking energy: -133.156 Base-Backbone interact. energy: 3.763 local terms energy: -132.602412 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -487.350867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.350867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.622741 (E_RNA) where: Base-Base interactions energy: -362.901 where: short stacking energy: -132.532 Base-Backbone interact. energy: -0.348 local terms energy: -125.374007 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -404.630100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.630100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.093654 (E_RNA) where: Base-Base interactions energy: -303.348 where: short stacking energy: -109.416 Base-Backbone interact. energy: 4.983 local terms energy: -110.729165 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -584.340348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.340348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.677517 (E_RNA) where: Base-Base interactions energy: -412.557 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.002 local terms energy: -172.119117 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -51.010 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: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -586.794295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.794295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.297084 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.001 local terms energy: -170.878667 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -575.653623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.653623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.054080 (E_RNA) where: Base-Base interactions energy: -410.851 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.000 local terms energy: -165.203043 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -48.927 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: 257 Temperature: 1.050000 Total energy: -563.886399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.886399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983217 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.002 local terms energy: -143.398715 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -524.356040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.356040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.335353 (E_RNA) where: Base-Base interactions energy: -375.987 where: short stacking energy: -138.605 Base-Backbone interact. energy: 0.137 local terms energy: -150.485721 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -503.112547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.112547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.325974 (E_RNA) where: Base-Base interactions energy: -368.705 where: short stacking energy: -137.685 Base-Backbone interact. energy: -1.068 local terms energy: -134.553336 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -494.776673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.776673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.805348 (E_RNA) where: Base-Base interactions energy: -364.864 where: short stacking energy: -138.115 Base-Backbone interact. energy: -0.526 local terms energy: -132.415646 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -39.502 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: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -494.845084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.845084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.742690 (E_RNA) where: Base-Base interactions energy: -362.412 where: short stacking energy: -129.296 Base-Backbone interact. energy: 0.849 local terms energy: -134.180018 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -37.887 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: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -471.713617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.713617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.905076 (E_RNA) where: Base-Base interactions energy: -359.955 where: short stacking energy: -137.477 Base-Backbone interact. energy: 2.296 local terms energy: -117.245689 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -388.988637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.988637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.186567 (E_RNA) where: Base-Base interactions energy: -287.819 where: short stacking energy: -97.296 Base-Backbone interact. energy: 0.782 local terms energy: -109.149185 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -584.762331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.762331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.996448 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.007 local terms energy: -156.901366 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -48.799 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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -575.127757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.127757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498114 (E_RNA) where: Base-Base interactions energy: -411.933 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.004 local terms energy: -163.561639 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -571.243175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.243175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.414580 (E_RNA) where: Base-Base interactions energy: -409.696 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.004 local terms energy: -161.714695 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -52.443 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -560.856189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.856189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170834 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -153.271 Base-Backbone interact. energy: 0.120 local terms energy: -149.690500 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -49.972 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: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -529.073970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.073970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.276811 (E_RNA) where: Base-Base interactions energy: -394.272 where: short stacking energy: -142.973 Base-Backbone interact. energy: 1.582 local terms energy: -137.586574 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -39.147 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: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -499.699393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.699393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.605399 (E_RNA) where: Base-Base interactions energy: -369.404 where: short stacking energy: -131.213 Base-Backbone interact. energy: -0.485 local terms energy: -130.715985 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -486.540782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.540782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.487473 (E_RNA) where: Base-Base interactions energy: -357.600 where: short stacking energy: -125.818 Base-Backbone interact. energy: -0.155 local terms energy: -129.732599 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -498.042038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.042038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.332858 (E_RNA) where: Base-Base interactions energy: -363.861 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.718 local terms energy: -134.753400 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -34.978 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: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -488.101443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.101443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.824699 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -138.647 Base-Backbone interact. energy: 5.089 local terms energy: -129.370086 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -421.813936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.813936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.672829 (E_RNA) where: Base-Base interactions energy: -306.978 where: short stacking energy: -102.331 Base-Backbone interact. energy: -0.033 local terms energy: -117.661211 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -585.460558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.460558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.597050 (E_RNA) where: Base-Base interactions energy: -417.948 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.006 local terms energy: -167.643774 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -52.455 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: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -573.444880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.444880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131282 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.002 local terms energy: -160.327505 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -570.089048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.089048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.244571 (E_RNA) where: Base-Base interactions energy: -414.884 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.280 local terms energy: -155.080892 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -550.474638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.474638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.634617 (E_RNA) where: Base-Base interactions energy: -402.384 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.427 local terms energy: -147.823287 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -514.046325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.046325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.673023 (E_RNA) where: Base-Base interactions energy: -380.395 where: short stacking energy: -135.342 Base-Backbone interact. energy: 6.158 local terms energy: -142.436292 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -516.770137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.770137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.210893 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -139.060 Base-Backbone interact. energy: 1.342 local terms energy: -143.314883 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -497.960711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.960711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.298764 (E_RNA) where: Base-Base interactions energy: -361.146 where: short stacking energy: -133.973 Base-Backbone interact. energy: 0.451 local terms energy: -139.604150 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -483.846555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.846555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.864342 (E_RNA) where: Base-Base interactions energy: -356.137 where: short stacking energy: -135.381 Base-Backbone interact. energy: 0.479 local terms energy: -130.205604 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -476.016570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.016570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.944672 (E_RNA) where: Base-Base interactions energy: -351.957 where: short stacking energy: -119.297 Base-Backbone interact. energy: -0.378 local terms energy: -127.609795 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -398.487617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.487617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.766510 (E_RNA) where: Base-Base interactions energy: -294.976 where: short stacking energy: -108.331 Base-Backbone interact. energy: 0.376 local terms energy: -110.166101 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -584.363065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.363065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.641456 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.004 local terms energy: -162.787049 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -575.250058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.250058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.454852 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.001 local terms energy: -156.517845 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.588 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: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -568.590726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.590726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.054904 (E_RNA) where: Base-Base interactions energy: -409.101 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.001 local terms energy: -159.952994 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -545.028538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.028538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.662861 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.648 local terms energy: -146.210327 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -48.572 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: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -513.958035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.958035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.002972 (E_RNA) where: Base-Base interactions energy: -372.707 where: short stacking energy: -136.921 Base-Backbone interact. energy: 0.627 local terms energy: -144.922973 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -502.233342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.233342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.190480 (E_RNA) where: Base-Base interactions energy: -371.807 where: short stacking energy: -139.234 Base-Backbone interact. energy: -1.315 local terms energy: -132.068020 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -495.800397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.800397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.237232 (E_RNA) where: Base-Base interactions energy: -360.772 where: short stacking energy: -129.027 Base-Backbone interact. energy: -0.118 local terms energy: -140.740625 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -486.330990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.330990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.283059 (E_RNA) where: Base-Base interactions energy: -372.619 where: short stacking energy: -142.795 Base-Backbone interact. energy: 2.497 local terms energy: -119.160741 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -471.955165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.955165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.517731 (E_RNA) where: Base-Base interactions energy: -356.198 where: short stacking energy: -134.509 Base-Backbone interact. energy: -0.550 local terms energy: -116.769215 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -422.756430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.756430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.175232 (E_RNA) where: Base-Base interactions energy: -305.348 where: short stacking energy: -110.586 Base-Backbone interact. energy: 1.130 local terms energy: -124.957278 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 6.419 (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: 261 Temperature: 0.900000 Total energy: -585.612007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.612007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.887528 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.002 local terms energy: -161.802441 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -572.829493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.829493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.273715 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.001 local terms energy: -154.784371 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -575.268770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.268770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687827 (E_RNA) where: Base-Base interactions energy: -415.114 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.008 local terms energy: -160.565627 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -51.216 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: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -516.782590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.782590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.473046 (E_RNA) where: Base-Base interactions energy: -378.127 where: short stacking energy: -135.804 Base-Backbone interact. energy: 0.863 local terms energy: -140.208651 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -38.475 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: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -554.403482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.403482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.770214 (E_RNA) where: Base-Base interactions energy: -406.259 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.001 local terms energy: -148.510560 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -511.961814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.961814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.561443 (E_RNA) where: Base-Base interactions energy: -369.255 where: short stacking energy: -134.223 Base-Backbone interact. energy: -0.591 local terms energy: -142.714897 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -39.600 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: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -490.984864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.984864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.391038 (E_RNA) where: Base-Base interactions energy: -356.954 where: short stacking energy: -126.786 Base-Backbone interact. energy: 1.271 local terms energy: -135.708029 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -36.980 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: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -477.929772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.929772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.552352 (E_RNA) where: Base-Base interactions energy: -363.230 where: short stacking energy: -134.165 Base-Backbone interact. energy: 2.224 local terms energy: -120.546081 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 3.623 (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: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -476.927256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.927256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.441699 (E_RNA) where: Base-Base interactions energy: -358.073 where: short stacking energy: -132.659 Base-Backbone interact. energy: 0.287 local terms energy: -119.655926 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -428.856067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.856067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.842082 (E_RNA) where: Base-Base interactions energy: -322.801 where: short stacking energy: -111.512 Base-Backbone interact. energy: 2.703 local terms energy: -110.744090 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -582.971171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.971171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.286438 (E_RNA) where: Base-Base interactions energy: -422.267 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.007 local terms energy: -161.011710 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -51.179 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -575.298832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.298832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.653747 (E_RNA) where: Base-Base interactions energy: -413.743 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.004 local terms energy: -162.557485 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.355 (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: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -576.194476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.194476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.687578 (E_RNA) where: Base-Base interactions energy: -414.636 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.001 local terms energy: -162.050023 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.208 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: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -519.265466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.265466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.916214 (E_RNA) where: Base-Base interactions energy: -378.455 where: short stacking energy: -133.493 Base-Backbone interact. energy: 0.981 local terms energy: -143.442517 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -39.220 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: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -560.480277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.480277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.013708 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -152.694 Base-Backbone interact. energy: -0.001 local terms energy: -150.754630 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.619 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: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -508.769886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.769886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.381167 (E_RNA) where: Base-Base interactions energy: -383.830 where: short stacking energy: -143.641 Base-Backbone interact. energy: -1.334 local terms energy: -124.217426 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -494.784485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.784485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.094521 (E_RNA) where: Base-Base interactions energy: -362.343 where: short stacking energy: -136.436 Base-Backbone interact. energy: 0.240 local terms energy: -138.991903 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 6.310 (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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -497.207279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.207279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.529604 (E_RNA) where: Base-Base interactions energy: -356.582 where: short stacking energy: -131.109 Base-Backbone interact. energy: -0.345 local terms energy: -143.602054 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 3.322 (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: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -484.663709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.663709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.535143 (E_RNA) where: Base-Base interactions energy: -366.149 where: short stacking energy: -138.693 Base-Backbone interact. energy: -0.161 local terms energy: -121.224788 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -408.394027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.394027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.250060 (E_RNA) where: Base-Base interactions energy: -300.382 where: short stacking energy: -110.515 Base-Backbone interact. energy: 3.651 local terms energy: -118.518645 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 6.856 (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: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -585.781924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.781924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.994218 (E_RNA) where: Base-Base interactions energy: -421.562 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.001 local terms energy: -164.431687 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -50.712 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: 263 Temperature: 0.950000 Total energy: -576.220170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.220170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.567101 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.042 local terms energy: -160.844487 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -574.094376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.094376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.320676 (E_RNA) where: Base-Base interactions energy: -414.073 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.001 local terms energy: -160.246765 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -49.530 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: 263 Temperature: 1.050000 Total energy: -570.129232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.129232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.586616 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.003 local terms energy: -167.359892 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -512.539628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.539628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.544511 (E_RNA) where: Base-Base interactions energy: -375.155 where: short stacking energy: -132.250 Base-Backbone interact. energy: 4.744 local terms energy: -143.210442 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -491.222716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.222716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.496576 (E_RNA) where: Base-Base interactions energy: -365.107 where: short stacking energy: -134.109 Base-Backbone interact. energy: 0.022 local terms energy: -128.412251 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -502.177444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.177444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.243965 (E_RNA) where: Base-Base interactions energy: -374.592 where: short stacking energy: -140.797 Base-Backbone interact. energy: -1.369 local terms energy: -130.282931 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -488.910004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.910004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.037905 (E_RNA) where: Base-Base interactions energy: -358.495 where: short stacking energy: -124.159 Base-Backbone interact. energy: 0.261 local terms energy: -133.804504 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -459.592256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.592256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.833554 (E_RNA) where: Base-Base interactions energy: -337.542 where: short stacking energy: -125.778 Base-Backbone interact. energy: 5.566 local terms energy: -134.857465 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 7.241 (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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -363.702148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.702148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.316735 (E_RNA) where: Base-Base interactions energy: -277.740 where: short stacking energy: -89.467 Base-Backbone interact. energy: -0.275 local terms energy: -92.647214 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -584.314797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.314797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.667485 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.046 local terms energy: -159.376112 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -578.935744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.935744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.238320 (E_RNA) where: Base-Base interactions energy: -413.371 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.001 local terms energy: -165.866123 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -51.106 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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -570.929274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.929274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.108514 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.587 local terms energy: -156.982062 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -563.829385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.829385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.430409 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -158.088 Base-Backbone interact. energy: 1.144 local terms energy: -161.197541 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.826 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: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -519.293425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.293425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.350716 (E_RNA) where: Base-Base interactions energy: -390.483 where: short stacking energy: -140.437 Base-Backbone interact. energy: 3.564 local terms energy: -134.054867 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -489.872917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.872917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.410075 (E_RNA) where: Base-Base interactions energy: -356.129 where: short stacking energy: -126.368 Base-Backbone interact. energy: 0.840 local terms energy: -135.120852 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -39.032 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: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -504.737032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.737032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.546971 (E_RNA) where: Base-Base interactions energy: -369.965 where: short stacking energy: -136.376 Base-Backbone interact. energy: 5.392 local terms energy: -143.973766 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -491.609402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.609402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.513324 (E_RNA) where: Base-Base interactions energy: -364.468 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.457 local terms energy: -132.588437 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -36.747 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -473.517312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.517312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.053397 (E_RNA) where: Base-Base interactions energy: -352.558 where: short stacking energy: -126.945 Base-Backbone interact. energy: 0.491 local terms energy: -123.986020 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -38.379 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -432.684659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.684659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.588679 (E_RNA) where: Base-Base interactions energy: -324.465 where: short stacking energy: -108.270 Base-Backbone interact. energy: -0.052 local terms energy: -110.429410 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -589.406515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.406515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.559374 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.042 local terms energy: -165.643193 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -52.807 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -579.565622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.565622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.920799 (E_RNA) where: Base-Base interactions energy: -415.023 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.003 local terms energy: -164.895232 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -570.963239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.963239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.775603 (E_RNA) where: Base-Base interactions energy: -409.851 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.003 local terms energy: -161.921383 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.597 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: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -563.617252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.617252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.137029 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.005 local terms energy: -148.781226 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -50.589 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: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -517.417552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.417552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.530268 (E_RNA) where: Base-Base interactions energy: -382.381 where: short stacking energy: -136.977 Base-Backbone interact. energy: -0.058 local terms energy: -137.092078 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -496.369798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.369798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.681583 (E_RNA) where: Base-Base interactions energy: -358.989 where: short stacking energy: -132.225 Base-Backbone interact. energy: -0.341 local terms energy: -139.352288 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -472.709613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.709613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.898259 (E_RNA) where: Base-Base interactions energy: -347.784 where: short stacking energy: -122.166 Base-Backbone interact. energy: 7.192 local terms energy: -134.307141 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -487.784044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.784044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.231739 (E_RNA) where: Base-Base interactions energy: -361.481 where: short stacking energy: -136.062 Base-Backbone interact. energy: -0.782 local terms energy: -126.968706 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -485.212350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.212350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.634865 (E_RNA) where: Base-Base interactions energy: -350.940 where: short stacking energy: -127.626 Base-Backbone interact. energy: 2.214 local terms energy: -138.909174 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -431.562139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.562139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.693895 (E_RNA) where: Base-Base interactions energy: -334.329 where: short stacking energy: -124.670 Base-Backbone interact. energy: -0.229 local terms energy: -101.314494 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -582.741133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.741133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.827139 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.002 local terms energy: -165.902563 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.450 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: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -581.005216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.005216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.244451 (E_RNA) where: Base-Base interactions energy: -423.063 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.002 local terms energy: -158.451885 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -568.098750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.098750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.497428 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.086 local terms energy: -158.881685 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -566.109000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.109000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.488883 (E_RNA) where: Base-Base interactions energy: -412.708 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.001 local terms energy: -153.811263 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -498.132223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.132223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.919169 (E_RNA) where: Base-Base interactions energy: -362.835 where: short stacking energy: -137.214 Base-Backbone interact. energy: 0.239 local terms energy: -137.323225 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -37.407 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: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -506.531314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.531314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.853339 (E_RNA) where: Base-Base interactions energy: -373.096 where: short stacking energy: -139.501 Base-Backbone interact. energy: -0.242 local terms energy: -135.514796 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -38.840 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -502.558697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.558697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.685057 (E_RNA) where: Base-Base interactions energy: -374.028 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.576 local terms energy: -131.081494 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -489.510204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.510204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.871203 (E_RNA) where: Base-Base interactions energy: -362.384 where: short stacking energy: -137.015 Base-Backbone interact. energy: -1.357 local terms energy: -131.706525 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -476.796403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.796403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.851387 (E_RNA) where: Base-Base interactions energy: -345.957 where: short stacking energy: -131.025 Base-Backbone interact. energy: 2.106 local terms energy: -134.786863 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -468.565701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.565701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.014902 (E_RNA) where: Base-Base interactions energy: -342.181 where: short stacking energy: -126.758 Base-Backbone interact. energy: -0.416 local terms energy: -130.417912 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -585.069213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.528427 (E_RNA) where: Base-Base interactions energy: -424.511 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.003 local terms energy: -161.014433 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -51.167 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: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -574.772325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.772325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519440 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.906 local terms energy: -162.363505 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.385 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -569.941185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.941185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.077386 (E_RNA) where: Base-Base interactions energy: -416.553 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.001 local terms energy: -153.523504 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -563.827226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.120531 (E_RNA) where: Base-Base interactions energy: -414.935 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.122 local terms energy: -149.264840 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -511.112201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.112201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.556103 (E_RNA) where: Base-Base interactions energy: -369.502 where: short stacking energy: -139.175 Base-Backbone interact. energy: 0.343 local terms energy: -142.397458 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -36.418 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: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -507.188389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.188389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.850595 (E_RNA) where: Base-Base interactions energy: -373.976 where: short stacking energy: -137.526 Base-Backbone interact. energy: -0.536 local terms energy: -137.338513 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 4.662 (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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -498.337715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.337715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.229286 (E_RNA) where: Base-Base interactions energy: -363.974 where: short stacking energy: -135.459 Base-Backbone interact. energy: 0.461 local terms energy: -135.716588 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -477.116883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.116883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.948405 (E_RNA) where: Base-Base interactions energy: -367.519 where: short stacking energy: -134.703 Base-Backbone interact. energy: 1.158 local terms energy: -113.587870 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -39.037 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: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -470.691179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.691179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.075848 (E_RNA) where: Base-Base interactions energy: -343.708 where: short stacking energy: -129.172 Base-Backbone interact. energy: 1.253 local terms energy: -129.620845 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -461.577287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.577287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.976878 (E_RNA) where: Base-Base interactions energy: -331.226 where: short stacking energy: -124.812 Base-Backbone interact. energy: -0.377 local terms energy: -133.373848 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -581.748222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.001329 (E_RNA) where: Base-Base interactions energy: -426.825 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.001 local terms energy: -155.175752 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -580.112636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.112636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.844952 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.042 local terms energy: -168.349867 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -50.067 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: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -569.759631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.759631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.217339 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.005 local terms energy: -157.509170 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -49.705 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: 268 Temperature: 1.050000 Total energy: -567.741152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.741152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.405799 (E_RNA) where: Base-Base interactions energy: -412.664 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.000 local terms energy: -155.741732 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -511.470830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.470830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.673076 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -141.161 Base-Backbone interact. energy: -0.304 local terms energy: -134.451875 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -40.221 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: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -494.310990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.310990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.158151 (E_RNA) where: Base-Base interactions energy: -373.204 where: short stacking energy: -136.278 Base-Backbone interact. energy: 0.783 local terms energy: -124.736651 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -477.030334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.030334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.028191 (E_RNA) where: Base-Base interactions energy: -344.034 where: short stacking energy: -126.916 Base-Backbone interact. energy: -0.073 local terms energy: -133.920926 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -472.492338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.492338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.430419 (E_RNA) where: Base-Base interactions energy: -347.577 where: short stacking energy: -126.703 Base-Backbone interact. energy: -0.292 local terms energy: -129.497391 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -452.169514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.169514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.827650 (E_RNA) where: Base-Base interactions energy: -335.952 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.747 local terms energy: -120.242056 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -448.626671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.626671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.218865 (E_RNA) where: Base-Base interactions energy: -331.281 where: short stacking energy: -126.243 Base-Backbone interact. energy: -0.283 local terms energy: -125.654772 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -576.668757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.668757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.827842 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.000 local terms energy: -163.151447 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -584.147313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.147313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.401459 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.006 local terms energy: -167.934280 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -583.141777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.141777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.523530 (E_RNA) where: Base-Base interactions energy: -418.215 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.001 local terms energy: -165.307362 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -579.462863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.462863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.827931 (E_RNA) where: Base-Base interactions energy: -408.819 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.041 local terms energy: -171.024115 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -514.010328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.010328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.105399 (E_RNA) where: Base-Base interactions energy: -379.492 where: short stacking energy: -136.244 Base-Backbone interact. energy: 1.903 local terms energy: -138.516816 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -496.318092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.318092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.921616 (E_RNA) where: Base-Base interactions energy: -360.943 where: short stacking energy: -134.396 Base-Backbone interact. energy: -0.263 local terms energy: -137.378178 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -489.785150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.785150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.927064 (E_RNA) where: Base-Base interactions energy: -375.458 where: short stacking energy: -138.945 Base-Backbone interact. energy: 2.032 local terms energy: -118.500328 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -475.607494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.607494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.773981 (E_RNA) where: Base-Base interactions energy: -352.151 where: short stacking energy: -129.327 Base-Backbone interact. energy: 1.880 local terms energy: -127.503867 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -442.458377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.458377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.727710 (E_RNA) where: Base-Base interactions energy: -328.358 where: short stacking energy: -111.720 Base-Backbone interact. energy: 0.163 local terms energy: -116.532277 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -463.518269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.518269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.118871 (E_RNA) where: Base-Base interactions energy: -343.078 where: short stacking energy: -128.323 Base-Backbone interact. energy: 1.275 local terms energy: -126.315849 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -583.943222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.943222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.225338 (E_RNA) where: Base-Base interactions energy: -423.713 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.000 local terms energy: -161.050617 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -564.143489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.143489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.215186 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.002 local terms energy: -155.053415 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -580.016458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.016458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.309008 (E_RNA) where: Base-Base interactions energy: -423.054 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.610 local terms energy: -156.644767 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -569.781513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.781513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.878842 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.001 local terms energy: -163.761170 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -516.719805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.719805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.046285 (E_RNA) where: Base-Base interactions energy: -385.156 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.402 local terms energy: -131.488341 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -37.915 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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -492.436496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.436496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.489453 (E_RNA) where: Base-Base interactions energy: -358.072 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.119 local terms energy: -135.709119 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -479.986097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.986097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.427714 (E_RNA) where: Base-Base interactions energy: -340.465 where: short stacking energy: -125.625 Base-Backbone interact. energy: -0.193 local terms energy: -140.769607 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -489.153192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.153192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.004809 (E_RNA) where: Base-Base interactions energy: -360.478 where: short stacking energy: -133.030 Base-Backbone interact. energy: 1.044 local terms energy: -131.571344 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -479.617490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.617490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.727592 (E_RNA) where: Base-Base interactions energy: -350.763 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.324 local terms energy: -130.639980 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -36.144 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: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -452.844620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.844620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.101095 (E_RNA) where: Base-Base interactions energy: -344.402 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.364 local terms energy: -109.334984 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -33.201 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: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -583.208249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.208249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414740 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.001 local terms energy: -164.229766 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -576.842521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.842521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.986789 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.123 local terms energy: -154.978721 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -572.951100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.951100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.300398 (E_RNA) where: Base-Base interactions energy: -414.640 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.001 local terms energy: -158.658613 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -48.709 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: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -571.077943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.077943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.255153 (E_RNA) where: Base-Base interactions energy: -420.264 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.000 local terms energy: -150.990993 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -522.513997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.513997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.116429 (E_RNA) where: Base-Base interactions energy: -387.290 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.442 local terms energy: -136.384460 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -492.961966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.961966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.174235 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -126.590 Base-Backbone interact. energy: -0.289 local terms energy: -126.478188 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -493.901328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.901328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.472507 (E_RNA) where: Base-Base interactions energy: -372.892 where: short stacking energy: -140.279 Base-Backbone interact. energy: 1.370 local terms energy: -124.447609 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -491.263944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.263944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.575955 (E_RNA) where: Base-Base interactions energy: -365.987 where: short stacking energy: -133.361 Base-Backbone interact. energy: 0.291 local terms energy: -127.880544 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -480.349202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.349202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.500215 (E_RNA) where: Base-Base interactions energy: -355.334 where: short stacking energy: -128.564 Base-Backbone interact. energy: 0.429 local terms energy: -127.601321 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -435.364477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.364477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.110906 (E_RNA) where: Base-Base interactions energy: -322.676 where: short stacking energy: -118.145 Base-Backbone interact. energy: 2.465 local terms energy: -118.899100 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -587.048426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.048426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.102677 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.042 local terms energy: -166.205957 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -577.547473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.547473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.426043 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.003 local terms energy: -162.739753 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -585.207967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.207967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.563080 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.000 local terms energy: -161.940855 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -558.632004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.632004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.416778 (E_RNA) where: Base-Base interactions energy: -404.742 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.338 local terms energy: -154.336706 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.230 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: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -522.648953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.648953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.209922 (E_RNA) where: Base-Base interactions energy: -384.127 where: short stacking energy: -138.579 Base-Backbone interact. energy: 1.040 local terms energy: -140.122252 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -38.388 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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -502.412443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.412443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.014400 (E_RNA) where: Base-Base interactions energy: -371.285 where: short stacking energy: -137.791 Base-Backbone interact. energy: -0.985 local terms energy: -131.359496 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -504.129567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.129567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.451800 (E_RNA) where: Base-Base interactions energy: -369.033 where: short stacking energy: -141.624 Base-Backbone interact. energy: 2.447 local terms energy: -139.865706 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -41.367 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: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -473.607053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.607053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.925665 (E_RNA) where: Base-Base interactions energy: -338.708 where: short stacking energy: -131.897 Base-Backbone interact. energy: -0.917 local terms energy: -140.301513 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 6.319 (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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -473.654590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.654590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.175324 (E_RNA) where: Base-Base interactions energy: -337.837 where: short stacking energy: -118.787 Base-Backbone interact. energy: -0.269 local terms energy: -138.186783 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -446.734020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.734020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.180835 (E_RNA) where: Base-Base interactions energy: -338.375 where: short stacking energy: -110.392 Base-Backbone interact. energy: -0.130 local terms energy: -108.675951 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -29.874 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -579.370177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.887070 (E_RNA) where: Base-Base interactions energy: -419.772 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.468 local terms energy: -159.647394 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.580 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: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -571.007885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.007885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573698 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.052 local terms energy: -157.058085 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -574.130541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.225614 (E_RNA) where: Base-Base interactions energy: -417.395 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.003 local terms energy: -156.827670 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.119 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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -570.631850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.114449 (E_RNA) where: Base-Base interactions energy: -413.004 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.076 local terms energy: -158.033703 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -50.736 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: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -507.727073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.727073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.814690 (E_RNA) where: Base-Base interactions energy: -372.011 where: short stacking energy: -134.256 Base-Backbone interact. energy: 0.226 local terms energy: -137.029652 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -39.526 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: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -500.093994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.093994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.238598 (E_RNA) where: Base-Base interactions energy: -366.917 where: short stacking energy: -136.498 Base-Backbone interact. energy: 0.081 local terms energy: -134.402490 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -479.775988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.775988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.832188 (E_RNA) where: Base-Base interactions energy: -356.900 where: short stacking energy: -121.507 Base-Backbone interact. energy: -0.920 local terms energy: -125.289836 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -480.486847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.486847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.400889 (E_RNA) where: Base-Base interactions energy: -350.554 where: short stacking energy: -125.132 Base-Backbone interact. energy: 0.985 local terms energy: -133.831733 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -466.814717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.814717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.939278 (E_RNA) where: Base-Base interactions energy: -344.612 where: short stacking energy: -128.563 Base-Backbone interact. energy: 1.385 local terms energy: -127.712298 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -425.739785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.739785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.749184 (E_RNA) where: Base-Base interactions energy: -303.338 where: short stacking energy: -111.513 Base-Backbone interact. energy: -0.655 local terms energy: -126.756800 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -581.348266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.348266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.715620 (E_RNA) where: Base-Base interactions energy: -423.816 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.088 local terms energy: -157.811117 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -582.968902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.968902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.516441 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.007 local terms energy: -170.009521 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -574.090495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.090495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.099883 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.001 local terms energy: -149.274385 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -50.535 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -568.572973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.572973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936294 (E_RNA) where: Base-Base interactions energy: -412.832 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.124 local terms energy: -155.980029 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -518.226012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.226012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.749217 (E_RNA) where: Base-Base interactions energy: -376.799 where: short stacking energy: -137.839 Base-Backbone interact. energy: -1.003 local terms energy: -140.946824 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -498.638341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.638341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.059066 (E_RNA) where: Base-Base interactions energy: -355.459 where: short stacking energy: -126.603 Base-Backbone interact. energy: -0.268 local terms energy: -144.332549 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -489.609155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.609155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.351710 (E_RNA) where: Base-Base interactions energy: -373.658 where: short stacking energy: -133.393 Base-Backbone interact. energy: 3.386 local terms energy: -120.933512 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -482.126319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.126319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.195935 (E_RNA) where: Base-Base interactions energy: -360.888 where: short stacking energy: -131.612 Base-Backbone interact. energy: -0.446 local terms energy: -121.895508 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -482.028217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.028217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.868552 (E_RNA) where: Base-Base interactions energy: -351.583 where: short stacking energy: -136.050 Base-Backbone interact. energy: 1.467 local terms energy: -133.752504 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -39.169 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: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -497.168901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.168901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.352272 (E_RNA) where: Base-Base interactions energy: -367.675 where: short stacking energy: -136.910 Base-Backbone interact. energy: 1.563 local terms energy: -132.239627 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -38.852 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: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -580.837788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.837788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144545 (E_RNA) where: Base-Base interactions energy: -418.262 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.133 local terms energy: -162.748862 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -580.183301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.183301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.625893 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.002 local terms energy: -155.828512 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -48.889 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: 275 Temperature: 1.000000 Total energy: -577.935781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.935781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.497776 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.002 local terms energy: -155.126971 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.762 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: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -549.750218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.750218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.945344 (E_RNA) where: Base-Base interactions energy: -407.813 where: short stacking energy: -151.483 Base-Backbone interact. energy: 0.994 local terms energy: -143.126878 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -520.370527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.370527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.679682 (E_RNA) where: Base-Base interactions energy: -376.335 where: short stacking energy: -135.667 Base-Backbone interact. energy: -0.704 local terms energy: -145.640782 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -504.038030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.038030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.958581 (E_RNA) where: Base-Base interactions energy: -383.217 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.532 local terms energy: -121.307403 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -512.639896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.639896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.171341 (E_RNA) where: Base-Base interactions energy: -369.738 where: short stacking energy: -131.032 Base-Backbone interact. energy: -0.707 local terms energy: -142.726583 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -486.671052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.671052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.392214 (E_RNA) where: Base-Base interactions energy: -370.065 where: short stacking energy: -133.836 Base-Backbone interact. energy: 1.190 local terms energy: -118.516940 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -481.491066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.491066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.731086 (E_RNA) where: Base-Base interactions energy: -351.594 where: short stacking energy: -127.597 Base-Backbone interact. energy: 2.034 local terms energy: -133.171347 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -34.378 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: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -476.692561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.692561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.363112 (E_RNA) where: Base-Base interactions energy: -355.404 where: short stacking energy: -122.548 Base-Backbone interact. energy: -0.466 local terms energy: -122.492868 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -578.545621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.545621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.183951 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.321 local terms energy: -165.567554 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -50.045 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: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -580.957591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.957591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.182821 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.001 local terms energy: -163.399782 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -572.835113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.835113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116557 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.001 local terms energy: -157.468983 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -564.396108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.396108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233751 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.159 local terms energy: -152.790287 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -516.803271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.803271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.237364 (E_RNA) where: Base-Base interactions energy: -378.081 where: short stacking energy: -139.156 Base-Backbone interact. energy: 0.172 local terms energy: -139.462120 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -503.994818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.994818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.681039 (E_RNA) where: Base-Base interactions energy: -363.545 where: short stacking energy: -138.099 Base-Backbone interact. energy: 1.898 local terms energy: -144.034264 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -41.816 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: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -490.025398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.025398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.949723 (E_RNA) where: Base-Base interactions energy: -353.491 where: short stacking energy: -133.043 Base-Backbone interact. energy: -0.631 local terms energy: -138.827824 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -38.286 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: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -483.069820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.069820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.047700 (E_RNA) where: Base-Base interactions energy: -357.230 where: short stacking energy: -131.274 Base-Backbone interact. energy: 0.743 local terms energy: -131.560979 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -39.610 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: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -467.429589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.429589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.411112 (E_RNA) where: Base-Base interactions energy: -349.452 where: short stacking energy: -129.936 Base-Backbone interact. energy: 0.468 local terms energy: -119.427209 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -471.894586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.894586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.407286 (E_RNA) where: Base-Base interactions energy: -356.737 where: short stacking energy: -127.198 Base-Backbone interact. energy: -1.236 local terms energy: -115.433929 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. 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: -580.152007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.152007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.221023 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.293 local terms energy: -159.165085 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -576.010734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.010734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.209412 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.001 local terms energy: -162.932800 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -572.165854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.165854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.756305 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.012 local terms energy: -157.767069 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -50.208 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: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -567.656520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.656520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.104805 (E_RNA) where: Base-Base interactions energy: -408.816 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.006 local terms energy: -159.282260 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -514.422973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.422973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.140935 (E_RNA) where: Base-Base interactions energy: -386.905 where: short stacking energy: -140.545 Base-Backbone interact. energy: 0.318 local terms energy: -128.553213 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -503.040408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.040408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.438714 (E_RNA) where: Base-Base interactions energy: -366.818 where: short stacking energy: -129.047 Base-Backbone interact. energy: 0.259 local terms energy: -137.000793 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -469.101203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.101203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.825103 (E_RNA) where: Base-Base interactions energy: -352.504 where: short stacking energy: -131.541 Base-Backbone interact. energy: 1.799 local terms energy: -122.228768 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -494.863577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.863577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.269975 (E_RNA) where: Base-Base interactions energy: -364.530 where: short stacking energy: -130.766 Base-Backbone interact. energy: 1.931 local terms energy: -132.671493 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -475.748290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.748290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.165399 (E_RNA) where: Base-Base interactions energy: -353.174 where: short stacking energy: -128.246 Base-Backbone interact. energy: -0.391 local terms energy: -123.600831 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -464.321995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.321995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.011835 (E_RNA) where: Base-Base interactions energy: -343.839 where: short stacking energy: -120.483 Base-Backbone interact. energy: 0.015 local terms energy: -125.467627 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -586.045346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.045346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.385116 (E_RNA) where: Base-Base interactions energy: -425.156 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.002 local terms energy: -161.227036 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -53.098 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: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -576.477100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.477100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.997425 (E_RNA) where: Base-Base interactions energy: -413.689 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.238 local terms energy: -163.070189 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -51.170 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: 278 Temperature: 1.000000 Total energy: -580.834160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.834160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.924405 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.047 local terms energy: -164.425731 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -568.049238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.049238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.397622 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -153.711 Base-Backbone interact. energy: -0.001 local terms energy: -156.458687 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -514.933545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.933545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.387713 (E_RNA) where: Base-Base interactions energy: -375.593 where: short stacking energy: -137.227 Base-Backbone interact. energy: -0.365 local terms energy: -139.814977 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -493.363637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.363637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.808680 (E_RNA) where: Base-Base interactions energy: -372.145 where: short stacking energy: -140.853 Base-Backbone interact. energy: 0.031 local terms energy: -121.695138 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -496.870976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.870976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.159321 (E_RNA) where: Base-Base interactions energy: -362.119 where: short stacking energy: -134.273 Base-Backbone interact. energy: 0.079 local terms energy: -140.120177 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -39.741 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: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -451.555225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.555225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.043481 (E_RNA) where: Base-Base interactions energy: -342.444 where: short stacking energy: -124.644 Base-Backbone interact. energy: -0.190 local terms energy: -118.916066 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -478.626759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.626759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.986365 (E_RNA) where: Base-Base interactions energy: -362.000 where: short stacking energy: -135.202 Base-Backbone interact. energy: 1.689 local terms energy: -123.674629 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -442.096372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.096372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.196381 (E_RNA) where: Base-Base interactions energy: -336.722 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.069 local terms energy: -109.405733 where: bonds (distance) C4'-P energy: -10.015 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -587.723406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.723406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.842948 (E_RNA) where: Base-Base interactions energy: -419.296 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.003 local terms energy: -169.853857 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -582.914089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.914089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.054781 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.001 local terms energy: -162.972763 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -573.477259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.477259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.932486 (E_RNA) where: Base-Base interactions energy: -412.879 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.003 local terms energy: -161.050626 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -576.001252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.001252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.515429 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -160.138 Base-Backbone interact. energy: -0.290 local terms energy: -155.434601 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -47.742 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: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -529.384414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.384414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.954522 (E_RNA) where: Base-Base interactions energy: -383.458 where: short stacking energy: -136.134 Base-Backbone interact. energy: -0.400 local terms energy: -147.096750 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -500.378316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.378316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.850626 (E_RNA) where: Base-Base interactions energy: -365.877 where: short stacking energy: -133.656 Base-Backbone interact. energy: 4.885 local terms energy: -139.857912 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -485.329825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.329825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.522168 (E_RNA) where: Base-Base interactions energy: -356.110 where: short stacking energy: -128.462 Base-Backbone interact. energy: 0.618 local terms energy: -132.029846 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -514.120815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.120815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.946270 (E_RNA) where: Base-Base interactions energy: -383.867 where: short stacking energy: -135.612 Base-Backbone interact. energy: 0.233 local terms energy: -131.652005 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -449.803270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.803270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.557917 (E_RNA) where: Base-Base interactions energy: -327.009 where: short stacking energy: -127.755 Base-Backbone interact. energy: -0.437 local terms energy: -128.609677 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -464.379901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.379901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.726115 (E_RNA) where: Base-Base interactions energy: -352.126 where: short stacking energy: -124.265 Base-Backbone interact. energy: 0.927 local terms energy: -114.527075 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -586.240690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.240690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.537234 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.045 local terms energy: -166.383882 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -52.541 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: 280 Temperature: 0.950000 Total energy: -579.068536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.068536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.304969 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.002 local terms energy: -161.521653 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -49.049 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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -579.040906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.574833 (E_RNA) where: Base-Base interactions energy: -423.207 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.002 local terms energy: -156.365552 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -563.804045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.804045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.126548 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.785 local terms energy: -159.582586 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -49.608 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: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -503.074104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.074104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.773614 (E_RNA) where: Base-Base interactions energy: -370.312 where: short stacking energy: -142.491 Base-Backbone interact. energy: -1.457 local terms energy: -136.004667 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -503.743217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.743217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.765055 (E_RNA) where: Base-Base interactions energy: -370.530 where: short stacking energy: -133.344 Base-Backbone interact. energy: 1.292 local terms energy: -135.526716 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -41.054 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -510.414387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.414387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.088689 (E_RNA) where: Base-Base interactions energy: -373.531 where: short stacking energy: -140.325 Base-Backbone interact. energy: -1.038 local terms energy: -136.519649 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -507.118941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.118941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.311735 (E_RNA) where: Base-Base interactions energy: -377.918 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.067 local terms energy: -130.326730 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -39.908 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: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -474.851254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.851254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.761002 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -132.106 Base-Backbone interact. energy: -1.138 local terms energy: -115.089979 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -37.284 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: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -448.131016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.131016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.566382 (E_RNA) where: Base-Base interactions energy: -333.690 where: short stacking energy: -113.626 Base-Backbone interact. energy: -0.231 local terms energy: -118.952461 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -596.613685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.344860 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.174 local terms energy: -171.553116 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -51.805 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: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -578.997967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.997967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.290609 (E_RNA) where: Base-Base interactions energy: -422.660 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.156 local terms energy: -156.474922 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -563.352594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.352594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.220604 (E_RNA) where: Base-Base interactions energy: -402.237 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.005 local terms energy: -161.978531 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -569.217145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.217145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.415263 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.000 local terms energy: -150.198711 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -521.087705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.087705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.543655 (E_RNA) where: Base-Base interactions energy: -379.972 where: short stacking energy: -136.235 Base-Backbone interact. energy: 0.106 local terms energy: -141.677416 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -39.424 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: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -504.815261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.815261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.675547 (E_RNA) where: Base-Base interactions energy: -377.671 where: short stacking energy: -137.311 Base-Backbone interact. energy: 3.279 local terms energy: -131.283645 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -499.331324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.331324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.547770 (E_RNA) where: Base-Base interactions energy: -370.842 where: short stacking energy: -135.784 Base-Backbone interact. energy: -0.505 local terms energy: -130.200153 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -492.546662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.546662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.689295 (E_RNA) where: Base-Base interactions energy: -354.161 where: short stacking energy: -131.475 Base-Backbone interact. energy: 3.267 local terms energy: -143.795210 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -503.885538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.885538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.703904 (E_RNA) where: Base-Base interactions energy: -374.466 where: short stacking energy: -144.586 Base-Backbone interact. energy: -0.150 local terms energy: -130.087252 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -39.868 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -434.415107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.415107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.562633 (E_RNA) where: Base-Base interactions energy: -317.487 where: short stacking energy: -115.648 Base-Backbone interact. energy: -0.566 local terms energy: -125.828905 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -590.452791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.452791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.848503 (E_RNA) where: Base-Base interactions energy: -430.570 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.001 local terms energy: -160.277300 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -51.636 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: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -579.949213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.949213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.264978 (E_RNA) where: Base-Base interactions energy: -414.224 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.003 local terms energy: -166.038196 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -51.235 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: 282 Temperature: 1.000000 Total energy: -570.408643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.408643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.024169 (E_RNA) where: Base-Base interactions energy: -406.253 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.477 local terms energy: -164.293640 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -551.360149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.360149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.205045 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.004 local terms energy: -149.777554 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -47.979 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: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -520.539364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.539364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.445817 (E_RNA) where: Base-Base interactions energy: -387.068 where: short stacking energy: -145.317 Base-Backbone interact. energy: -0.007 local terms energy: -137.370927 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -508.238210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.238210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.130594 (E_RNA) where: Base-Base interactions energy: -362.444 where: short stacking energy: -132.581 Base-Backbone interact. energy: 0.758 local terms energy: -148.444330 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -511.418329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.418329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.272119 (E_RNA) where: Base-Base interactions energy: -368.376 where: short stacking energy: -131.872 Base-Backbone interact. energy: -1.679 local terms energy: -142.216833 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -39.846 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -492.000007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.000007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.233130 (E_RNA) where: Base-Base interactions energy: -357.078 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.737 local terms energy: -138.417777 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -37.804 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: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -497.598217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.598217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.291518 (E_RNA) where: Base-Base interactions energy: -373.955 where: short stacking energy: -140.349 Base-Backbone interact. energy: 0.133 local terms energy: -125.469118 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -435.771289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.771289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.678150 (E_RNA) where: Base-Base interactions energy: -326.110 where: short stacking energy: -115.916 Base-Backbone interact. energy: 0.584 local terms energy: -118.933216 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -593.776051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.776051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.992271 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.001 local terms energy: -169.534330 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -52.262 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: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -576.284891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.284891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.514843 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.001 local terms energy: -152.865693 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -48.793 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: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -571.380052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.380052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.725326 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.041 local terms energy: -155.787175 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.903 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -554.362110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.362110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.577374 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.004 local terms energy: -142.989157 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -515.409951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.409951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.627072 (E_RNA) where: Base-Base interactions energy: -386.601 where: short stacking energy: -141.217 Base-Backbone interact. energy: 1.705 local terms energy: -133.731107 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 3.217 (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: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -500.815402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.815402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.422084 (E_RNA) where: Base-Base interactions energy: -368.864 where: short stacking energy: -133.420 Base-Backbone interact. energy: 0.015 local terms energy: -133.572248 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -485.814118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.814118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.623815 (E_RNA) where: Base-Base interactions energy: -359.945 where: short stacking energy: -130.395 Base-Backbone interact. energy: 0.312 local terms energy: -127.991360 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -39.466 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: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -497.562039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.562039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.607194 (E_RNA) where: Base-Base interactions energy: -375.571 where: short stacking energy: -136.351 Base-Backbone interact. energy: -0.599 local terms energy: -122.436963 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -466.843440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.843440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.522017 (E_RNA) where: Base-Base interactions energy: -348.378 where: short stacking energy: -129.146 Base-Backbone interact. energy: -0.413 local terms energy: -123.730978 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -474.783223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.783223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.295522 (E_RNA) where: Base-Base interactions energy: -344.865 where: short stacking energy: -125.564 Base-Backbone interact. energy: -0.064 local terms energy: -135.588878 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -593.095186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.095186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.554402 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.291 local terms energy: -170.203637 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -50.347 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -580.872206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.872206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144424 (E_RNA) where: Base-Base interactions energy: -416.479 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.003 local terms energy: -164.662777 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -51.482 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: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -571.871894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.871894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.186562 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.022 local terms energy: -159.623390 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -50.343 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -553.160179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.160179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.507875 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.002 local terms energy: -152.983070 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -50.397 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: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -512.727192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.727192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.811965 (E_RNA) where: Base-Base interactions energy: -378.397 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.341 local terms energy: -137.148845 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -520.148729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.148729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.693339 (E_RNA) where: Base-Base interactions energy: -386.935 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.318 local terms energy: -134.440233 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -498.386582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.386582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.282780 (E_RNA) where: Base-Base interactions energy: -380.205 where: short stacking energy: -135.613 Base-Backbone interact. energy: 1.609 local terms energy: -120.686732 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -484.643722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.643722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.694769 (E_RNA) where: Base-Base interactions energy: -371.865 where: short stacking energy: -129.980 Base-Backbone interact. energy: -1.162 local terms energy: -112.667970 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -441.327534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.327534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.964845 (E_RNA) where: Base-Base interactions energy: -320.595 where: short stacking energy: -113.422 Base-Backbone interact. energy: -0.166 local terms energy: -125.203873 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -36.610 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: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -483.520615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.520615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.498962 (E_RNA) where: Base-Base interactions energy: -373.150 where: short stacking energy: -134.992 Base-Backbone interact. energy: -1.019 local terms energy: -117.056230 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.726 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -593.097007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.097007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.295018 (E_RNA) where: Base-Base interactions energy: -426.932 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.004 local terms energy: -166.359236 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.565 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: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -586.851157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.851157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.125730 (E_RNA) where: Base-Base interactions energy: -424.881 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.002 local terms energy: -162.243100 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -50.740 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: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -573.757803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.757803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151863 (E_RNA) where: Base-Base interactions energy: -411.698 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.291 local terms energy: -162.162834 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -50.729 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: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -559.876780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.876780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.068678 (E_RNA) where: Base-Base interactions energy: -401.988 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.007 local terms energy: -158.074466 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -47.725 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: 285 Temperature: 1.100000 Total energy: -520.409542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.409542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.324988 (E_RNA) where: Base-Base interactions energy: -383.903 where: short stacking energy: -136.495 Base-Backbone interact. energy: -1.001 local terms energy: -138.420786 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -530.997993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.997993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.309200 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -142.835 Base-Backbone interact. energy: 1.282 local terms energy: -140.583506 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -41.889 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: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -503.149208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.149208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.872800 (E_RNA) where: Base-Base interactions energy: -372.208 where: short stacking energy: -137.713 Base-Backbone interact. energy: -0.451 local terms energy: -134.213782 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -487.909618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.909618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.745617 (E_RNA) where: Base-Base interactions energy: -360.874 where: short stacking energy: -130.456 Base-Backbone interact. energy: -0.992 local terms energy: -130.880006 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -445.306900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.306900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.336394 (E_RNA) where: Base-Base interactions energy: -325.597 where: short stacking energy: -117.211 Base-Backbone interact. energy: 1.695 local terms energy: -127.455814 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -517.608048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.608048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.510214 (E_RNA) where: Base-Base interactions energy: -381.245 where: short stacking energy: -146.575 Base-Backbone interact. energy: -0.280 local terms energy: -137.757961 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -597.322099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.322099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.576003 (E_RNA) where: Base-Base interactions energy: -424.524 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.041 local terms energy: -173.011039 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -579.774749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.116587 (E_RNA) where: Base-Base interactions energy: -424.518 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.001 local terms energy: -155.597727 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.492 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: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -584.437003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.437003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.576525 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.001 local terms energy: -167.114687 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -49.997 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: 286 Temperature: 1.050000 Total energy: -563.889502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.889502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212142 (E_RNA) where: Base-Base interactions energy: -414.626 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.001 local terms energy: -149.585267 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -48.941 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: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -525.914581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.914581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.171730 (E_RNA) where: Base-Base interactions energy: -382.286 where: short stacking energy: -130.957 Base-Backbone interact. energy: -0.150 local terms energy: -143.735394 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -515.048733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.048733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.248235 (E_RNA) where: Base-Base interactions energy: -375.372 where: short stacking energy: -132.850 Base-Backbone interact. energy: -0.757 local terms energy: -140.119041 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -476.825545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.825545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.354644 (E_RNA) where: Base-Base interactions energy: -349.886 where: short stacking energy: -121.131 Base-Backbone interact. energy: -0.634 local terms energy: -126.834491 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -490.470772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.470772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.024135 (E_RNA) where: Base-Base interactions energy: -359.296 where: short stacking energy: -134.809 Base-Backbone interact. energy: -0.600 local terms energy: -132.128334 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -522.641557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.641557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.952688 (E_RNA) where: Base-Base interactions energy: -386.717 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.008 local terms energy: -136.226925 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -457.546334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.546334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.106814 (E_RNA) where: Base-Base interactions energy: -331.392 where: short stacking energy: -113.139 Base-Backbone interact. energy: -0.070 local terms energy: -129.645094 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -37.718 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: 287 Temperature: 0.900000 Total energy: -585.585868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.585868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679093 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.000 local terms energy: -167.429227 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -48.137 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -579.288861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.288861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.531490 (E_RNA) where: Base-Base interactions energy: -421.542 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.122 local terms energy: -157.866760 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.344 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: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -575.249854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626167 (E_RNA) where: Base-Base interactions energy: -415.216 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.011 local terms energy: -160.399090 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -561.398991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.398991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.043959 (E_RNA) where: Base-Base interactions energy: -411.942 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.002 local terms energy: -150.100100 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -520.910887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.910887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313015 (E_RNA) where: Base-Base interactions energy: -384.385 where: short stacking energy: -137.005 Base-Backbone interact. energy: 0.455 local terms energy: -137.383614 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -500.946864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.946864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.612231 (E_RNA) where: Base-Base interactions energy: -360.146 where: short stacking energy: -131.267 Base-Backbone interact. energy: 1.671 local terms energy: -144.137651 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -502.386117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.386117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.804673 (E_RNA) where: Base-Base interactions energy: -366.471 where: short stacking energy: -134.012 Base-Backbone interact. energy: -1.047 local terms energy: -135.986614 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -520.991751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.991751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.388140 (E_RNA) where: Base-Base interactions energy: -390.630 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.638 local terms energy: -133.730012 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -475.386254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.386254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.003068 (E_RNA) where: Base-Base interactions energy: -352.950 where: short stacking energy: -140.605 Base-Backbone interact. energy: -0.792 local terms energy: -126.261010 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 4.617 (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: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -438.570941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.570941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.494351 (E_RNA) where: Base-Base interactions energy: -318.626 where: short stacking energy: -112.955 Base-Backbone interact. energy: 0.605 local terms energy: -129.473447 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -592.605631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.605631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133754 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.289 local terms energy: -165.176166 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -581.982811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.982811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.093149 (E_RNA) where: Base-Base interactions energy: -422.794 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.000 local terms energy: -159.298644 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -48.926 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: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -585.775984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.775984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100971 (E_RNA) where: Base-Base interactions energy: -418.180 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.005 local terms energy: -168.161350 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.325 (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: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -573.614862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.614862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.699219 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.122 local terms energy: -156.239933 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -517.398448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.398448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.810967 (E_RNA) where: Base-Base interactions energy: -378.221 where: short stacking energy: -134.163 Base-Backbone interact. energy: 1.627 local terms energy: -141.217449 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -504.908226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.908226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.707523 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -127.837 Base-Backbone interact. energy: -1.265 local terms energy: -137.134576 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -546.865509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.865509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343140 (E_RNA) where: Base-Base interactions energy: -404.187 where: short stacking energy: -151.778 Base-Backbone interact. energy: -0.000 local terms energy: -144.739584 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -488.037356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.037356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.285746 (E_RNA) where: Base-Base interactions energy: -366.836 where: short stacking energy: -130.440 Base-Backbone interact. energy: -0.580 local terms energy: -124.942691 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -475.809979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.809979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.730976 (E_RNA) where: Base-Base interactions energy: -363.064 where: short stacking energy: -131.848 Base-Backbone interact. energy: -0.843 local terms energy: -116.824644 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 4.921 (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: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -450.571169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.571169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.399507 (E_RNA) where: Base-Base interactions energy: -327.911 where: short stacking energy: -128.588 Base-Backbone interact. energy: -0.009 local terms energy: -132.480395 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -586.039234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.039234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.264418 (E_RNA) where: Base-Base interactions energy: -417.088 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.001 local terms energy: -169.175489 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -582.629683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.629683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.806647 (E_RNA) where: Base-Base interactions energy: -419.778 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.046 local terms energy: -162.983042 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.629 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: 289 Temperature: 1.000000 Total energy: -581.242685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.242685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408124 (E_RNA) where: Base-Base interactions energy: -423.212 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.000 local terms energy: -158.195162 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -51.436 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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -570.136617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.136617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.533054 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.002 local terms energy: -148.417804 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -48.053 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: 289 Temperature: 1.100000 Total energy: -525.256158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.256158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.467214 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -137.974 Base-Backbone interact. energy: -1.213 local terms energy: -143.799121 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -537.858201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.858201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.323120 (E_RNA) where: Base-Base interactions energy: -394.161 where: short stacking energy: -149.904 Base-Backbone interact. energy: -0.002 local terms energy: -145.208316 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -499.567937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.567937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.703318 (E_RNA) where: Base-Base interactions energy: -364.097 where: short stacking energy: -132.180 Base-Backbone interact. energy: 1.242 local terms energy: -137.848184 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -479.573056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.573056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.282710 (E_RNA) where: Base-Base interactions energy: -361.945 where: short stacking energy: -132.529 Base-Backbone interact. energy: 2.043 local terms energy: -126.380737 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 6.710 (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: 289 Temperature: 1.300000 Total energy: -468.840540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.840540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.508274 (E_RNA) where: Base-Base interactions energy: -343.759 where: short stacking energy: -118.116 Base-Backbone interact. energy: 0.278 local terms energy: -128.218158 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -486.726340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.726340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.617678 (E_RNA) where: Base-Base interactions energy: -374.587 where: short stacking energy: -136.551 Base-Backbone interact. energy: 0.757 local terms energy: -113.787461 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -588.340861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.340861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.654541 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.002 local terms energy: -172.027944 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -584.202717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.202717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501271 (E_RNA) where: Base-Base interactions energy: -411.190 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.002 local terms energy: -173.308706 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -52.203 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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -582.452014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.452014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689904 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.124 local terms energy: -166.576565 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -51.670 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: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -566.712738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.712738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.059291 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.003 local terms energy: -146.839779 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -45.927 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: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -552.459648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.459648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.641248 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -141.678 Base-Backbone interact. energy: -0.001 local terms energy: -157.255985 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -505.024858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.024858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.681394 (E_RNA) where: Base-Base interactions energy: -369.791 where: short stacking energy: -133.168 Base-Backbone interact. energy: 0.047 local terms energy: -135.936932 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -504.144144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.144144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.895416 (E_RNA) where: Base-Base interactions energy: -369.517 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.415 local terms energy: -136.963317 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -486.661039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.661039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.992980 (E_RNA) where: Base-Base interactions energy: -362.266 where: short stacking energy: -132.607 Base-Backbone interact. energy: -0.160 local terms energy: -127.566655 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -36.293 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: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -441.040470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.040470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.141599 (E_RNA) where: Base-Base interactions energy: -319.673 where: short stacking energy: -120.222 Base-Backbone interact. energy: 0.410 local terms energy: -123.878659 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -38.944 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -480.162004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.162004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.733786 (E_RNA) where: Base-Base interactions energy: -357.799 where: short stacking energy: -129.378 Base-Backbone interact. energy: -0.081 local terms energy: -122.853842 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -583.967708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.967708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.265549 (E_RNA) where: Base-Base interactions energy: -418.968 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.281 local terms energy: -165.016819 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -581.906456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.243377 (E_RNA) where: Base-Base interactions energy: -422.456 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.002 local terms energy: -159.785381 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -52.541 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -580.192214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.192214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.692812 (E_RNA) where: Base-Base interactions energy: -416.585 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.001 local terms energy: -164.770808 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -572.215764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.215764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589272 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.003 local terms energy: -150.955905 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -557.176692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.176692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.737455 (E_RNA) where: Base-Base interactions energy: -408.676 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.001 local terms energy: -149.060090 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -49.865 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: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -525.141002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.141002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.561756 (E_RNA) where: Base-Base interactions energy: -377.180 where: short stacking energy: -135.046 Base-Backbone interact. energy: -0.270 local terms energy: -148.111457 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -39.406 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -508.999019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.999019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.691365 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -137.161 Base-Backbone interact. energy: -0.018 local terms energy: -138.627857 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -37.365 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: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -483.302099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.302099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.969213 (E_RNA) where: Base-Base interactions energy: -363.537 where: short stacking energy: -129.564 Base-Backbone interact. energy: -1.100 local terms energy: -119.332438 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -482.094953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.094953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.355339 (E_RNA) where: Base-Base interactions energy: -365.678 where: short stacking energy: -132.671 Base-Backbone interact. energy: 1.289 local terms energy: -118.966448 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -490.100268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.100268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.999589 (E_RNA) where: Base-Base interactions energy: -369.217 where: short stacking energy: -137.353 Base-Backbone interact. energy: -0.002 local terms energy: -122.021395 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -582.419467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.419467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.646008 (E_RNA) where: Base-Base interactions energy: -412.812 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.001 local terms energy: -169.833354 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -51.123 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: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -576.014635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.014635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.647040 (E_RNA) where: Base-Base interactions energy: -420.354 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.122 local terms energy: -156.171048 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.192 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: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -576.973530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.973530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.214995 (E_RNA) where: Base-Base interactions energy: -420.894 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.002 local terms energy: -157.244927 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -566.758783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.758783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.501426 (E_RNA) where: Base-Base interactions energy: -413.960 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.290 local terms energy: -154.712219 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -555.564591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.564591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.977128 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.003 local terms energy: -137.059696 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -513.544624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.544624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.794950 (E_RNA) where: Base-Base interactions energy: -375.313 where: short stacking energy: -141.983 Base-Backbone interact. energy: -2.099 local terms energy: -139.382601 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -497.631930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.631930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.408632 (E_RNA) where: Base-Base interactions energy: -363.207 where: short stacking energy: -133.716 Base-Backbone interact. energy: -0.024 local terms energy: -135.178077 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -494.212816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.212816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.452975 (E_RNA) where: Base-Base interactions energy: -369.212 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.482 local terms energy: -128.758821 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 4.240 (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: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -492.134799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.134799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.227253 (E_RNA) where: Base-Base interactions energy: -369.297 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.363 local terms energy: -123.567355 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -39.443 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: 292 Temperature: 1.350000 Total energy: -467.132588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.132588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.912302 (E_RNA) where: Base-Base interactions energy: -341.732 where: short stacking energy: -131.755 Base-Backbone interact. energy: -0.296 local terms energy: -126.883770 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -583.431928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.431928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.599695 (E_RNA) where: Base-Base interactions energy: -415.655 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.000 local terms energy: -167.944330 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -576.953140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.953140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.189718 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.002 local terms energy: -154.047511 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -49.555 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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -561.355044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.355044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.634708 (E_RNA) where: Base-Base interactions energy: -406.280 where: short stacking energy: -155.729 Base-Backbone interact. energy: -0.001 local terms energy: -155.354341 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -49.380 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: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -567.284108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.284108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.432267 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.291 local terms energy: -153.302103 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -547.417379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.417379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.676641 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.001 local terms energy: -144.396097 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -45.660 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -498.212906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.212906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.372782 (E_RNA) where: Base-Base interactions energy: -367.067 where: short stacking energy: -135.953 Base-Backbone interact. energy: -1.647 local terms energy: -130.658626 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -496.121962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.121962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.213635 (E_RNA) where: Base-Base interactions energy: -359.190 where: short stacking energy: -131.886 Base-Backbone interact. energy: 0.027 local terms energy: -140.050158 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -509.995763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.995763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.634047 (E_RNA) where: Base-Base interactions energy: -373.673 where: short stacking energy: -134.983 Base-Backbone interact. energy: -0.199 local terms energy: -136.761677 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -43.581 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -484.973418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.973418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.093608 (E_RNA) where: Base-Base interactions energy: -365.942 where: short stacking energy: -128.609 Base-Backbone interact. energy: 0.088 local terms energy: -120.239219 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -38.759 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: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -467.394196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.394196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.998611 (E_RNA) where: Base-Base interactions energy: -353.174 where: short stacking energy: -130.443 Base-Backbone interact. energy: 2.067 local terms energy: -119.891897 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -588.869488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.869488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.345808 (E_RNA) where: Base-Base interactions energy: -423.859 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.244 local terms energy: -165.242616 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.136 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: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -575.195946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.360641 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -154.116 Base-Backbone interact. energy: -0.287 local terms energy: -154.282283 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -566.626082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.626082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.802620 (E_RNA) where: Base-Base interactions energy: -410.094 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.003 local terms energy: -156.801283 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -556.893984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.081087 (E_RNA) where: Base-Base interactions energy: -410.476 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.001 local terms energy: -146.604782 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -46.427 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: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -552.026986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.026986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.679333 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.002 local terms energy: -146.501440 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -491.225257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.225257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.461983 (E_RNA) where: Base-Base interactions energy: -362.468 where: short stacking energy: -130.422 Base-Backbone interact. energy: -0.732 local terms energy: -131.262743 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -511.418238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.418238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.114621 (E_RNA) where: Base-Base interactions energy: -368.872 where: short stacking energy: -137.819 Base-Backbone interact. energy: -0.013 local terms energy: -143.229705 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -40.193 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -466.019517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.019517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.667516 (E_RNA) where: Base-Base interactions energy: -348.501 where: short stacking energy: -117.596 Base-Backbone interact. energy: 0.295 local terms energy: -122.461382 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -475.535648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.535648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.990659 (E_RNA) where: Base-Base interactions energy: -354.185 where: short stacking energy: -132.017 Base-Backbone interact. energy: 0.310 local terms energy: -127.115297 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -480.180088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.180088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.298475 (E_RNA) where: Base-Base interactions energy: -345.193 where: short stacking energy: -131.598 Base-Backbone interact. energy: 0.180 local terms energy: -138.285583 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -583.743712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.743712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.023601 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.001 local terms energy: -161.858708 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -578.281797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.281797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.581068 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.002 local terms energy: -163.009790 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -50.094 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: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -573.699249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.699249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.000754 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.423 local terms energy: -158.440446 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -558.534736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.534736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.764160 (E_RNA) where: Base-Base interactions energy: -401.563 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.211 local terms energy: -156.989977 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -50.906 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -554.557942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.557942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.684578 (E_RNA) where: Base-Base interactions energy: -401.556 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.006 local terms energy: -153.122297 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -509.429995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.429995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.824376 (E_RNA) where: Base-Base interactions energy: -370.108 where: short stacking energy: -131.418 Base-Backbone interact. energy: -0.763 local terms energy: -138.953522 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -41.019 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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -505.784304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.784304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.825134 (E_RNA) where: Base-Base interactions energy: -379.007 where: short stacking energy: -145.386 Base-Backbone interact. energy: -0.043 local terms energy: -127.774745 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -495.381007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.381007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.875896 (E_RNA) where: Base-Base interactions energy: -362.472 where: short stacking energy: -132.443 Base-Backbone interact. energy: -0.842 local terms energy: -134.562735 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -454.452976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.452976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.862132 (E_RNA) where: Base-Base interactions energy: -336.746 where: short stacking energy: -131.390 Base-Backbone interact. energy: -1.281 local terms energy: -123.835218 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -481.975234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.975234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.802046 (E_RNA) where: Base-Base interactions energy: -350.951 where: short stacking energy: -120.464 Base-Backbone interact. energy: 0.064 local terms energy: -131.915098 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -39.082 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: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -585.314947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.314947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395357 (E_RNA) where: Base-Base interactions energy: -421.386 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.281 local terms energy: -163.728380 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -584.411893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.411893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.151928 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.001 local terms energy: -160.608122 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -50.468 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: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -564.762839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.762839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.818566 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -158.818 Base-Backbone interact. energy: -0.001 local terms energy: -141.986257 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -574.249417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.249417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614765 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.001 local terms energy: -161.726355 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -544.553454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.553454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.331798 (E_RNA) where: Base-Base interactions energy: -395.540 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.169 local terms energy: -149.623184 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -500.469407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.469407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.080395 (E_RNA) where: Base-Base interactions energy: -361.086 where: short stacking energy: -131.118 Base-Backbone interact. energy: -0.479 local terms energy: -141.515272 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -492.223107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.223107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.634488 (E_RNA) where: Base-Base interactions energy: -361.794 where: short stacking energy: -137.953 Base-Backbone interact. energy: 1.184 local terms energy: -135.024164 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -507.725566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.725566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.242816 (E_RNA) where: Base-Base interactions energy: -370.396 where: short stacking energy: -130.094 Base-Backbone interact. energy: 0.882 local terms energy: -138.728515 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -41.416 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: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -489.153701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.153701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.608401 (E_RNA) where: Base-Base interactions energy: -352.564 where: short stacking energy: -128.900 Base-Backbone interact. energy: 0.830 local terms energy: -141.874178 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 4.455 (S_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: 296 Temperature: 1.350000 Total energy: -444.255761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.255761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.338791 (E_RNA) where: Base-Base interactions energy: -332.355 where: short stacking energy: -118.675 Base-Backbone interact. energy: -0.215 local terms energy: -118.768406 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -580.374382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.374382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.513717 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.005 local terms energy: -161.467290 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -50.588 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: 297 Temperature: 0.950000 Total energy: -573.452124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.452124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.110377 (E_RNA) where: Base-Base interactions energy: -415.111 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.001 local terms energy: -158.999027 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.158 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: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -581.438777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.438777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.612625 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.173 local terms energy: -167.637971 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -562.700382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.700382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.057114 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -155.956 Base-Backbone interact. energy: 0.184 local terms energy: -149.591086 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.526 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: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -555.148859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.148859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.774725 (E_RNA) where: Base-Base interactions energy: -408.366 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.002 local terms energy: -149.082026 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -501.357765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.357765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.345600 (E_RNA) where: Base-Base interactions energy: -371.312 where: short stacking energy: -138.260 Base-Backbone interact. energy: 0.930 local terms energy: -131.963477 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -497.988687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.988687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.548551 (E_RNA) where: Base-Base interactions energy: -365.318 where: short stacking energy: -135.393 Base-Backbone interact. energy: -0.976 local terms energy: -133.281480 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -496.999820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.999820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.046797 (E_RNA) where: Base-Base interactions energy: -370.406 where: short stacking energy: -137.435 Base-Backbone interact. energy: -0.036 local terms energy: -127.605203 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -474.614513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.614513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.993177 (E_RNA) where: Base-Base interactions energy: -350.209 where: short stacking energy: -138.888 Base-Backbone interact. energy: 1.376 local terms energy: -131.161055 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -440.486301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.486301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.282585 (E_RNA) where: Base-Base interactions energy: -317.407 where: short stacking energy: -114.515 Base-Backbone interact. energy: -0.147 local terms energy: -127.728537 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -586.076311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.076311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.416865 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.281 local terms energy: -163.432015 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.785 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: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -583.614427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.614427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.821994 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.000 local terms energy: -163.709777 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -565.484549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.484549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.228651 (E_RNA) where: Base-Base interactions energy: -413.559 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.258 local terms energy: -152.411132 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -580.456310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.761322 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.123 local terms energy: -158.897252 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -555.556866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.556866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.006456 (E_RNA) where: Base-Base interactions energy: -401.773 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.000 local terms energy: -154.233338 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -498.491988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.491988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.919293 (E_RNA) where: Base-Base interactions energy: -367.496 where: short stacking energy: -137.122 Base-Backbone interact. energy: -0.804 local terms energy: -134.619583 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 4.427 (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: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -508.480634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.480634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.373289 (E_RNA) where: Base-Base interactions energy: -373.851 where: short stacking energy: -137.662 Base-Backbone interact. energy: 1.130 local terms energy: -136.671250 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -504.508791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.508791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.622457 (E_RNA) where: Base-Base interactions energy: -375.206 where: short stacking energy: -135.949 Base-Backbone interact. energy: 2.760 local terms energy: -133.176326 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -484.266685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.266685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.400033 (E_RNA) where: Base-Base interactions energy: -365.767 where: short stacking energy: -128.373 Base-Backbone interact. energy: 1.343 local terms energy: -122.975919 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -35.828 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: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -446.181373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.181373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.013253 (E_RNA) where: Base-Base interactions energy: -335.739 where: short stacking energy: -122.987 Base-Backbone interact. energy: -0.040 local terms energy: -113.234242 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -37.375 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: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -586.000012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.000012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.248716 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.002 local terms energy: -157.994096 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.719 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: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -584.521467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.521467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.165698 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.247 local terms energy: -164.048699 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -569.391917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.391917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.827502 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.414 local terms energy: -157.498446 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -48.992 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: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -560.588924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.588924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.837067 (E_RNA) where: Base-Base interactions energy: -409.792 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.001 local terms energy: -151.044411 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -48.007 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -569.260677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.260677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.520562 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.001 local terms energy: -151.893921 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -513.503099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.503099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.014792 (E_RNA) where: Base-Base interactions energy: -374.966 where: short stacking energy: -137.642 Base-Backbone interact. energy: 2.594 local terms energy: -146.642805 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -504.152207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.152207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.944647 (E_RNA) where: Base-Base interactions energy: -379.061 where: short stacking energy: -137.822 Base-Backbone interact. energy: -0.605 local terms energy: -125.279351 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -489.859936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.859936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.756285 (E_RNA) where: Base-Base interactions energy: -365.602 where: short stacking energy: -140.190 Base-Backbone interact. energy: -0.019 local terms energy: -125.135241 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -489.359453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.359453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.930194 (E_RNA) where: Base-Base interactions energy: -352.889 where: short stacking energy: -121.137 Base-Backbone interact. energy: -0.693 local terms energy: -140.348102 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 4.571 (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: 299 Temperature: 1.350000 Total energy: -431.051797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.051797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.454842 (E_RNA) where: Base-Base interactions energy: -330.164 where: short stacking energy: -124.424 Base-Backbone interact. energy: 0.987 local terms energy: -105.277837 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -586.800545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.800545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.283424 (E_RNA) where: Base-Base interactions energy: -417.846 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.500 local terms energy: -168.937221 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -49.984 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: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -577.187628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.187628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.429692 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.006 local terms energy: -150.117190 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -51.957 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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -573.235332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.235332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612071 (E_RNA) where: Base-Base interactions energy: -416.313 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.001 local terms energy: -157.298294 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -51.751 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -568.140851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.515236 (E_RNA) where: Base-Base interactions energy: -406.211 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.022 local terms energy: -162.282039 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -49.865 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -568.095643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.095643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.446463 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.300 local terms energy: -160.592037 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -502.763182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.763182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.983842 (E_RNA) where: Base-Base interactions energy: -374.142 where: short stacking energy: -139.340 Base-Backbone interact. energy: 5.306 local terms energy: -134.147702 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -497.437929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.437929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.662624 (E_RNA) where: Base-Base interactions energy: -363.764 where: short stacking energy: -138.602 Base-Backbone interact. energy: 0.034 local terms energy: -138.932713 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -493.566740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.566740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.714760 (E_RNA) where: Base-Base interactions energy: -369.752 where: short stacking energy: -129.207 Base-Backbone interact. energy: 0.158 local terms energy: -125.282753 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -466.111004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.111004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.314997 (E_RNA) where: Base-Base interactions energy: -356.919 where: short stacking energy: -125.511 Base-Backbone interact. energy: -0.519 local terms energy: -113.877685 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -441.113580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.113580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.595172 (E_RNA) where: Base-Base interactions energy: -323.373 where: short stacking energy: -114.173 Base-Backbone interact. energy: 3.260 local terms energy: -126.481696 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 5.482 (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: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -581.918240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.918240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.025790 (E_RNA) where: Base-Base interactions energy: -422.385 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.001 local terms energy: -159.640207 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -51.370 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: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -576.225493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395782 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.009 local terms energy: -159.483649 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -577.242799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.242799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663338 (E_RNA) where: Base-Base interactions energy: -420.027 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.001 local terms energy: -157.634647 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -572.845862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.845862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.895717 (E_RNA) where: Base-Base interactions energy: -413.708 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.001 local terms energy: -159.186867 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -559.366387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.366387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.491682 (E_RNA) where: Base-Base interactions energy: -404.674 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.004 local terms energy: -154.813570 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -50.361 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -517.280645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.280645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.285595 (E_RNA) where: Base-Base interactions energy: -378.756 where: short stacking energy: -133.996 Base-Backbone interact. energy: 1.730 local terms energy: -141.259441 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -492.725286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.725286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.697128 (E_RNA) where: Base-Base interactions energy: -367.944 where: short stacking energy: -133.285 Base-Backbone interact. energy: -1.214 local terms energy: -124.538444 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -496.704753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.704753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.257042 (E_RNA) where: Base-Base interactions energy: -374.688 where: short stacking energy: -140.664 Base-Backbone interact. energy: -0.004 local terms energy: -123.564878 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -463.359693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.359693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.329915 (E_RNA) where: Base-Base interactions energy: -342.330 where: short stacking energy: -118.237 Base-Backbone interact. energy: 2.849 local terms energy: -126.848271 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -458.883339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.883339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.153543 (E_RNA) where: Base-Base interactions energy: -340.005 where: short stacking energy: -121.403 Base-Backbone interact. energy: 5.208 local terms energy: -128.356221 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 4.270 (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: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -582.049678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.245490 (E_RNA) where: Base-Base interactions energy: -412.812 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.290 local terms energy: -169.143680 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -51.176 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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -592.800232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.800232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.089968 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.001 local terms energy: -168.045060 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -579.408240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.408240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916319 (E_RNA) where: Base-Base interactions energy: -414.819 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.288 local terms energy: -164.809166 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -49.204 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: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -563.748125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.748125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.218935 (E_RNA) where: Base-Base interactions energy: -404.123 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.002 local terms energy: -160.577658 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -551.515945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.515945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.886468 (E_RNA) where: Base-Base interactions energy: -398.544 where: short stacking energy: -150.087 Base-Backbone interact. energy: -0.001 local terms energy: -153.341400 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -514.942974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.942974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.960358 (E_RNA) where: Base-Base interactions energy: -375.074 where: short stacking energy: -140.613 Base-Backbone interact. energy: -0.877 local terms energy: -143.009178 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -497.984588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.984588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.067952 (E_RNA) where: Base-Base interactions energy: -361.348 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.036 local terms energy: -138.805862 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -500.298201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.298201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.105113 (E_RNA) where: Base-Base interactions energy: -363.919 where: short stacking energy: -132.702 Base-Backbone interact. energy: -0.165 local terms energy: -138.020707 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -465.390486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.390486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.193485 (E_RNA) where: Base-Base interactions energy: -354.680 where: short stacking energy: -125.531 Base-Backbone interact. energy: 6.528 local terms energy: -118.040899 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -464.619465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.619465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.152688 (E_RNA) where: Base-Base interactions energy: -331.340 where: short stacking energy: -123.567 Base-Backbone interact. energy: 0.919 local terms energy: -137.731252 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -586.434001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.434001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.769080 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -161.300 Base-Backbone interact. energy: 0.367 local terms energy: -168.427799 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -574.119086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.119086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.165761 (E_RNA) where: Base-Base interactions energy: -415.726 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.131 local terms energy: -158.308273 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -567.847771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.847771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.160663 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.125 local terms energy: -152.997175 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -582.297162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.297162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689629 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.000 local terms energy: -165.401786 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -558.884071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.884071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.142684 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.001 local terms energy: -156.576140 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -519.203567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.203567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.936468 (E_RNA) where: Base-Base interactions energy: -385.441 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.123 local terms energy: -135.372431 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -40.508 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: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -500.608832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.608832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.595954 (E_RNA) where: Base-Base interactions energy: -366.220 where: short stacking energy: -132.111 Base-Backbone interact. energy: -0.019 local terms energy: -135.357128 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -477.566435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.566435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.052019 (E_RNA) where: Base-Base interactions energy: -353.611 where: short stacking energy: -132.934 Base-Backbone interact. energy: 0.401 local terms energy: -127.841403 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -32.735 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: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -471.245148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.245148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.975282 (E_RNA) where: Base-Base interactions energy: -335.262 where: short stacking energy: -124.626 Base-Backbone interact. energy: 0.362 local terms energy: -138.074917 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -37.454 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: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -452.223758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.223758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.247223 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -122.887 Base-Backbone interact. energy: -0.024 local terms energy: -108.007561 where: bonds (distance) C4'-P energy: -8.670 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -595.168750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.168750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.527100 (E_RNA) where: Base-Base interactions energy: -427.229 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.216 local terms energy: -168.081544 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.361 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: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -584.910029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.910029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.222355 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.007 local terms energy: -158.245104 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -579.624638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.624638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.135614 (E_RNA) where: Base-Base interactions energy: -412.404 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.243 local terms energy: -167.488559 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.257 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -571.373443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.373443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739907 (E_RNA) where: Base-Base interactions energy: -414.146 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.042 local terms energy: -157.551326 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -50.372 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -560.390581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.390581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.593560 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.001 local terms energy: -154.269908 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -504.710972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.710972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.160300 (E_RNA) where: Base-Base interactions energy: -374.213 where: short stacking energy: -143.153 Base-Backbone interact. energy: -0.995 local terms energy: -131.952624 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -499.532350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.532350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.947413 (E_RNA) where: Base-Base interactions energy: -376.940 where: short stacking energy: -135.877 Base-Backbone interact. energy: -0.040 local terms energy: -124.968229 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -485.632681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.632681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.894559 (E_RNA) where: Base-Base interactions energy: -348.655 where: short stacking energy: -127.356 Base-Backbone interact. energy: -0.282 local terms energy: -140.411041 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -446.410317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.410317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.045828 (E_RNA) where: Base-Base interactions energy: -342.195 where: short stacking energy: -132.491 Base-Backbone interact. energy: 0.248 local terms energy: -109.099346 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 4.636 (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: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -471.321970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.321970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.301983 (E_RNA) where: Base-Base interactions energy: -352.726 where: short stacking energy: -134.244 Base-Backbone interact. energy: -0.643 local terms energy: -122.933088 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 4.980 (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: 305 Temperature: 0.900000 Total energy: -592.928466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.928466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.065566 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.003 local terms energy: -165.190532 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -584.681368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.681368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.009122 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.000 local terms energy: -161.603243 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -50.546 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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -571.182335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.182335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.534158 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -154.058 Base-Backbone interact. energy: 1.236 local terms energy: -164.244098 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -51.807 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: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -566.598817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.598817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.824285 (E_RNA) where: Base-Base interactions energy: -411.348 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.045 local terms energy: -155.547601 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -564.224301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.224301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.678869 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.006 local terms energy: -157.992411 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -501.618853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.618853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.196602 (E_RNA) where: Base-Base interactions energy: -369.665 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.036 local terms energy: -133.495759 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -498.006811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.006811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.829818 (E_RNA) where: Base-Base interactions energy: -365.326 where: short stacking energy: -135.077 Base-Backbone interact. energy: -0.684 local terms energy: -138.820013 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -468.396991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.396991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.071871 (E_RNA) where: Base-Base interactions energy: -338.465 where: short stacking energy: -115.454 Base-Backbone interact. energy: 1.917 local terms energy: -133.523155 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -472.343943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.343943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.926653 (E_RNA) where: Base-Base interactions energy: -343.499 where: short stacking energy: -126.969 Base-Backbone interact. energy: 10.519 local terms energy: -140.947055 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -36.049 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: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -488.842157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.842157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.970167 (E_RNA) where: Base-Base interactions energy: -358.587 where: short stacking energy: -129.782 Base-Backbone interact. energy: 0.628 local terms energy: -135.010775 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -578.594105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.594105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.017139 (E_RNA) where: Base-Base interactions energy: -412.290 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.020 local terms energy: -166.707251 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -49.551 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: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -577.929560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.929560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.377781 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.000 local terms energy: -164.913746 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -50.790 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: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -578.513198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.513198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.741012 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.001 local terms energy: -159.092326 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -557.480866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.480866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.660234 (E_RNA) where: Base-Base interactions energy: -408.303 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.061 local terms energy: -150.877074 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -568.651037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.651037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.764473 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.293 local terms energy: -156.971148 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.801 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -511.774773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.774773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.892734 (E_RNA) where: Base-Base interactions energy: -379.319 where: short stacking energy: -133.838 Base-Backbone interact. energy: -0.053 local terms energy: -133.520246 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -39.290 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: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -508.624738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.624738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.097105 (E_RNA) where: Base-Base interactions energy: -373.420 where: short stacking energy: -141.215 Base-Backbone interact. energy: 1.087 local terms energy: -136.763510 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -469.767895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.767895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.035531 (E_RNA) where: Base-Base interactions energy: -344.848 where: short stacking energy: -132.819 Base-Backbone interact. energy: 0.761 local terms energy: -133.949196 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 8.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -479.321042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.321042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.709284 (E_RNA) where: Base-Base interactions energy: -357.167 where: short stacking energy: -125.907 Base-Backbone interact. energy: 0.624 local terms energy: -127.166305 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -456.624128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.624128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.972764 (E_RNA) where: Base-Base interactions energy: -351.732 where: short stacking energy: -123.218 Base-Backbone interact. energy: -1.781 local terms energy: -103.459855 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -33.583 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -578.976864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.976864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.334732 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.003 local terms energy: -155.077375 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -49.308 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: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -584.023247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.023247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.061877 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.001 local terms energy: -161.104037 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.814 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -576.656072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.656072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.967084 (E_RNA) where: Base-Base interactions energy: -418.934 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.001 local terms energy: -158.032378 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -571.786283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.308184 (E_RNA) where: Base-Base interactions energy: -410.019 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.290 local terms energy: -161.998423 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.426 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -569.682557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.682557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259349 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.005 local terms energy: -165.033673 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -509.879579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.879579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.876439 (E_RNA) where: Base-Base interactions energy: -382.160 where: short stacking energy: -140.585 Base-Backbone interact. energy: 0.064 local terms energy: -128.780270 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -501.926004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.926004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.455746 (E_RNA) where: Base-Base interactions energy: -372.426 where: short stacking energy: -140.517 Base-Backbone interact. energy: 2.720 local terms energy: -132.749922 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -36.589 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: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -472.710801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.710801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.726945 (E_RNA) where: Base-Base interactions energy: -356.338 where: short stacking energy: -130.392 Base-Backbone interact. energy: 2.691 local terms energy: -124.079924 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -483.939524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.939524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.626481 (E_RNA) where: Base-Base interactions energy: -365.512 where: short stacking energy: -133.650 Base-Backbone interact. energy: 2.194 local terms energy: -121.308193 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -468.494932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.494932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.833925 (E_RNA) where: Base-Base interactions energy: -361.234 where: short stacking energy: -129.838 Base-Backbone interact. energy: -0.528 local terms energy: -111.071732 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -589.561327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060270 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.000 local terms energy: -170.322811 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -581.847928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.847928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.544164 (E_RNA) where: Base-Base interactions energy: -418.797 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.006 local terms energy: -163.741694 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -50.608 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: 308 Temperature: 1.000000 Total energy: -570.066827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.066827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.313601 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.001 local terms energy: -149.696254 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -570.250342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.250342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.557788 (E_RNA) where: Base-Base interactions energy: -410.483 where: short stacking energy: -156.453 Base-Backbone interact. energy: -0.005 local terms energy: -160.964483 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -576.286133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.286133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.564903 (E_RNA) where: Base-Base interactions energy: -409.186 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.008 local terms energy: -167.434695 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -509.374584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.374584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.697396 (E_RNA) where: Base-Base interactions energy: -375.998 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.653 local terms energy: -134.046889 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -478.996785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.996785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.055883 (E_RNA) where: Base-Base interactions energy: -356.981 where: short stacking energy: -124.424 Base-Backbone interact. energy: 0.964 local terms energy: -124.039603 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -483.091866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.091866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.524711 (E_RNA) where: Base-Base interactions energy: -358.757 where: short stacking energy: -136.613 Base-Backbone interact. energy: 0.371 local terms energy: -128.139342 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -477.376570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.376570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.115103 (E_RNA) where: Base-Base interactions energy: -341.192 where: short stacking energy: -122.926 Base-Backbone interact. energy: -1.477 local terms energy: -137.446645 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -38.351 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -487.058679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.058679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.510409 (E_RNA) where: Base-Base interactions energy: -361.344 where: short stacking energy: -128.220 Base-Backbone interact. energy: -0.833 local terms energy: -128.333149 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -585.228255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.228255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.952188 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.000 local terms energy: -169.105143 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -571.818106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073999 (E_RNA) where: Base-Base interactions energy: -408.232 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.002 local terms energy: -163.840484 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -573.730859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.730859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.599306 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -159.074 Base-Backbone interact. energy: 0.074 local terms energy: -163.966298 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -573.128122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.128122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.169897 (E_RNA) where: Base-Base interactions energy: -415.153 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.002 local terms energy: -158.015474 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -552.908310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.908310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.349839 (E_RNA) where: Base-Base interactions energy: -405.849 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.429 local terms energy: -147.071264 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -501.774667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.774667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.930024 (E_RNA) where: Base-Base interactions energy: -363.846 where: short stacking energy: -128.577 Base-Backbone interact. energy: 2.467 local terms energy: -146.551062 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 6.155 (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: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -497.999212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.999212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.099813 (E_RNA) where: Base-Base interactions energy: -369.815 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.145 local terms energy: -129.139231 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -485.031297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.031297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.981831 (E_RNA) where: Base-Base interactions energy: -367.727 where: short stacking energy: -138.444 Base-Backbone interact. energy: 2.742 local terms energy: -121.996986 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -473.166041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.166041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.330754 (E_RNA) where: Base-Base interactions energy: -354.659 where: short stacking energy: -127.743 Base-Backbone interact. energy: -0.134 local terms energy: -120.537440 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -468.798619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.798619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.599937 (E_RNA) where: Base-Base interactions energy: -351.144 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.700 local terms energy: -118.756132 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -586.498194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.498194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.750544 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.008 local terms energy: -166.783498 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -585.831442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.831442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.050891 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.001 local terms energy: -170.983542 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -52.736 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: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -573.096187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.096187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.409073 (E_RNA) where: Base-Base interactions energy: -417.761 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.001 local terms energy: -155.647377 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -565.604592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.604592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.172473 (E_RNA) where: Base-Base interactions energy: -408.111 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.001 local terms energy: -158.060485 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.338 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: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -565.745663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.745663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.119345 (E_RNA) where: Base-Base interactions energy: -412.333 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.006 local terms energy: -153.863245 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -486.741732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.741732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.131724 (E_RNA) where: Base-Base interactions energy: -368.962 where: short stacking energy: -136.023 Base-Backbone interact. energy: 1.308 local terms energy: -124.477570 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -491.300410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.300410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.916108 (E_RNA) where: Base-Base interactions energy: -359.755 where: short stacking energy: -128.546 Base-Backbone interact. energy: 1.165 local terms energy: -136.326634 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -492.969826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.969826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.231928 (E_RNA) where: Base-Base interactions energy: -362.223 where: short stacking energy: -134.122 Base-Backbone interact. energy: 0.898 local terms energy: -133.907513 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -39.619 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: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -496.475685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.475685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.249704 (E_RNA) where: Base-Base interactions energy: -359.342 where: short stacking energy: -133.050 Base-Backbone interact. energy: 1.660 local terms energy: -139.567815 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -490.003614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.003614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.422636 (E_RNA) where: Base-Base interactions energy: -355.853 where: short stacking energy: -137.428 Base-Backbone interact. energy: 0.321 local terms energy: -138.890854 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 4.419 (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: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -585.618741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.618741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.812558 (E_RNA) where: Base-Base interactions energy: -419.176 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.013 local terms energy: -166.623584 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -51.740 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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -575.191579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.191579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.334036 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.001 local terms energy: -159.742821 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -48.404 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: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -583.372530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.372530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732825 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.577 local terms energy: -162.607302 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -50.447 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: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -561.140986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.140986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.683312 (E_RNA) where: Base-Base interactions energy: -404.901 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.308 local terms energy: -156.572740 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -563.478723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.478723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.259388 (E_RNA) where: Base-Base interactions energy: -407.347 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.577 local terms energy: -156.335897 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -49.058 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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -523.286071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.286071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.445574 (E_RNA) where: Base-Base interactions energy: -381.208 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.442 local terms energy: -142.796299 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -489.303607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.303607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.913760 (E_RNA) where: Base-Base interactions energy: -359.406 where: short stacking energy: -139.278 Base-Backbone interact. energy: -0.667 local terms energy: -130.840623 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -494.867899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.867899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.000772 (E_RNA) where: Base-Base interactions energy: -368.392 where: short stacking energy: -128.237 Base-Backbone interact. energy: 4.777 local terms energy: -133.386169 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -474.566523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.566523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.925665 (E_RNA) where: Base-Base interactions energy: -355.513 where: short stacking energy: -126.041 Base-Backbone interact. energy: -0.943 local terms energy: -123.468879 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -454.814949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.814949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.336802 (E_RNA) where: Base-Base interactions energy: -336.360 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.403 local terms energy: -123.572894 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -595.054821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.054821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.144550 (E_RNA) where: Base-Base interactions energy: -433.166 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.156 local terms energy: -161.822142 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -49.506 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: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -578.021280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.021280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.277445 (E_RNA) where: Base-Base interactions energy: -414.590 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.001 local terms energy: -163.686471 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -575.916749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.916749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.072389 (E_RNA) where: Base-Base interactions energy: -421.175 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.004 local terms energy: -154.893472 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -564.876273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.876273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.640200 (E_RNA) where: Base-Base interactions energy: -399.013 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.001 local terms energy: -167.968046 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -558.481540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.481540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.917156 (E_RNA) where: Base-Base interactions energy: -402.281 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.001 local terms energy: -156.635767 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -509.360616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.360616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.314667 (E_RNA) where: Base-Base interactions energy: -370.754 where: short stacking energy: -129.510 Base-Backbone interact. energy: -0.674 local terms energy: -139.886607 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -488.630014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.630014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.328255 (E_RNA) where: Base-Base interactions energy: -356.372 where: short stacking energy: -129.542 Base-Backbone interact. energy: 2.244 local terms energy: -136.200898 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -479.652068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.652068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.784878 (E_RNA) where: Base-Base interactions energy: -343.473 where: short stacking energy: -121.456 Base-Backbone interact. energy: -0.641 local terms energy: -137.671455 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -43.466 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -467.647180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.647180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.365076 (E_RNA) where: Base-Base interactions energy: -341.267 where: short stacking energy: -133.400 Base-Backbone interact. energy: 0.390 local terms energy: -132.488187 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -488.052061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.052061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.504463 (E_RNA) where: Base-Base interactions energy: -366.993 where: short stacking energy: -137.999 Base-Backbone interact. energy: 1.124 local terms energy: -122.635358 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -590.430107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.430107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531571 (E_RNA) where: Base-Base interactions energy: -430.577 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.001 local terms energy: -159.953974 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -575.239609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.430691 (E_RNA) where: Base-Base interactions energy: -418.561 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.000 local terms energy: -156.869468 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -50.660 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: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -573.346743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.471792 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.865 local terms energy: -158.269440 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -564.000252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.000252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.380395 (E_RNA) where: Base-Base interactions energy: -410.874 where: short stacking energy: -156.704 Base-Backbone interact. energy: 0.739 local terms energy: -154.245227 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -561.937186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.937186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.898746 (E_RNA) where: Base-Base interactions energy: -408.388 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.002 local terms energy: -154.508915 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -49.858 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: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -491.821616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.821616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.894202 (E_RNA) where: Base-Base interactions energy: -363.606 where: short stacking energy: -128.614 Base-Backbone interact. energy: 2.603 local terms energy: -135.891760 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -37.538 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: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -516.300033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.300033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.739841 (E_RNA) where: Base-Base interactions energy: -383.039 where: short stacking energy: -139.019 Base-Backbone interact. energy: 1.534 local terms energy: -135.234967 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -41.543 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: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -483.024270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.024270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.909652 (E_RNA) where: Base-Base interactions energy: -362.136 where: short stacking energy: -129.151 Base-Backbone interact. energy: -0.407 local terms energy: -124.367149 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -475.776867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.776867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.176381 (E_RNA) where: Base-Base interactions energy: -342.898 where: short stacking energy: -128.431 Base-Backbone interact. energy: 0.367 local terms energy: -136.644804 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 3.400 (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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -462.783712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.783712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.211777 (E_RNA) where: Base-Base interactions energy: -348.610 where: short stacking energy: -127.134 Base-Backbone interact. energy: 5.058 local terms energy: -127.659821 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -585.437877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.437877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.682613 (E_RNA) where: Base-Base interactions energy: -420.038 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.281 local terms energy: -165.363634 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.987 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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -578.010554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.010554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.486291 (E_RNA) where: Base-Base interactions energy: -408.986 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.002 local terms energy: -169.674149 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -567.067254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.067254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.261647 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.001 local terms energy: -158.208292 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -48.185 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: 314 Temperature: 1.050000 Total energy: -565.286372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.286372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533951 (E_RNA) where: Base-Base interactions energy: -411.331 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.000 local terms energy: -154.202349 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -563.003962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.003962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.379459 (E_RNA) where: Base-Base interactions energy: -406.631 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.294 local terms energy: -156.454897 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -51.517 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: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -497.599329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.599329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.433281 (E_RNA) where: Base-Base interactions energy: -364.329 where: short stacking energy: -126.999 Base-Backbone interact. energy: 1.081 local terms energy: -137.184922 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -519.910998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.910998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.082890 (E_RNA) where: Base-Base interactions energy: -380.200 where: short stacking energy: -130.549 Base-Backbone interact. energy: 1.771 local terms energy: -141.654158 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -41.900 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: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -498.386081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.386081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.480620 (E_RNA) where: Base-Base interactions energy: -366.116 where: short stacking energy: -131.335 Base-Backbone interact. energy: 1.904 local terms energy: -136.267830 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -473.022235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.022235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.099108 (E_RNA) where: Base-Base interactions energy: -361.567 where: short stacking energy: -132.728 Base-Backbone interact. energy: 0.291 local terms energy: -116.822688 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -463.364749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.364749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.100512 (E_RNA) where: Base-Base interactions energy: -341.223 where: short stacking energy: -123.410 Base-Backbone interact. energy: -0.406 local terms energy: -123.470624 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -581.732167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.732167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.096756 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.003 local terms energy: -157.931165 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -584.624466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.624466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.908920 (E_RNA) where: Base-Base interactions energy: -420.775 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.633 local terms energy: -163.500928 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -52.597 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -578.684722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.076367 (E_RNA) where: Base-Base interactions energy: -420.529 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.156 local terms energy: -158.390850 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -564.969887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.969887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.245195 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.001 local terms energy: -144.374892 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -49.298 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: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -567.357637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.357637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823490 (E_RNA) where: Base-Base interactions energy: -415.525 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.001 local terms energy: -152.297953 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -517.774414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.774414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.149831 (E_RNA) where: Base-Base interactions energy: -381.710 where: short stacking energy: -140.433 Base-Backbone interact. energy: 0.844 local terms energy: -137.283333 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -35.844 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: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -500.150683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.150683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.982688 (E_RNA) where: Base-Base interactions energy: -370.427 where: short stacking energy: -138.725 Base-Backbone interact. energy: 0.531 local terms energy: -131.086585 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -497.490331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.490331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.195243 (E_RNA) where: Base-Base interactions energy: -364.838 where: short stacking energy: -140.321 Base-Backbone interact. energy: 0.457 local terms energy: -133.813778 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -477.935478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.935478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.807049 (E_RNA) where: Base-Base interactions energy: -355.328 where: short stacking energy: -126.191 Base-Backbone interact. energy: -0.441 local terms energy: -123.037297 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -466.322950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.322950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.885006 (E_RNA) where: Base-Base interactions energy: -344.801 where: short stacking energy: -127.720 Base-Backbone interact. energy: 1.932 local terms energy: -127.016583 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -593.788321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.788321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.349398 (E_RNA) where: Base-Base interactions energy: -424.940 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.001 local terms energy: -169.725097 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -583.064788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.064788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188196 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.002 local terms energy: -161.442542 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -584.678593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.678593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.833263 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -159.810 Base-Backbone interact. energy: 0.001 local terms energy: -167.275201 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -566.147657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.381632 (E_RNA) where: Base-Base interactions energy: -418.497 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.000 local terms energy: -147.884059 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.114 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: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -560.362191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.362191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.657426 (E_RNA) where: Base-Base interactions energy: -407.205 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.002 local terms energy: -153.449883 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -48.288 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: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -505.592002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.592002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.976447 (E_RNA) where: Base-Base interactions energy: -370.699 where: short stacking energy: -136.243 Base-Backbone interact. energy: 2.711 local terms energy: -139.988289 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -486.375626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.375626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.693580 (E_RNA) where: Base-Base interactions energy: -355.566 where: short stacking energy: -126.003 Base-Backbone interact. energy: -0.805 local terms energy: -131.322095 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -40.048 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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -504.878933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.878933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.593795 (E_RNA) where: Base-Base interactions energy: -369.905 where: short stacking energy: -131.992 Base-Backbone interact. energy: 1.839 local terms energy: -137.528296 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -463.579738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.579738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.610075 (E_RNA) where: Base-Base interactions energy: -350.997 where: short stacking energy: -118.542 Base-Backbone interact. energy: 0.329 local terms energy: -113.942017 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -464.252023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.252023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.416438 (E_RNA) where: Base-Base interactions energy: -350.931 where: short stacking energy: -123.515 Base-Backbone interact. energy: 0.069 local terms energy: -115.553834 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -585.356462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.356462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.812550 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.001 local terms energy: -163.901137 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -51.077 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: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -580.932898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.932898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.261470 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.043 local terms energy: -160.112149 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -51.568 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: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -573.843936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.843936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.275359 (E_RNA) where: Base-Base interactions energy: -417.486 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.000 local terms energy: -156.788788 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -51.113 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: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -568.732568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.732568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.545997 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.017 local terms energy: -153.394182 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -50.945 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: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -549.866147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.866147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.627689 (E_RNA) where: Base-Base interactions energy: -403.604 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.015 local terms energy: -147.963452 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -515.456906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.456906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.368641 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -141.341 Base-Backbone interact. energy: 1.853 local terms energy: -142.735344 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -500.755576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.755576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.475094 (E_RNA) where: Base-Base interactions energy: -367.990 where: short stacking energy: -135.016 Base-Backbone interact. energy: 1.443 local terms energy: -134.928566 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -39.946 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: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -488.131243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.131243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.191155 (E_RNA) where: Base-Base interactions energy: -364.201 where: short stacking energy: -130.610 Base-Backbone interact. energy: 2.845 local terms energy: -129.834940 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -39.155 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: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -449.829624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.829624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.394007 (E_RNA) where: Base-Base interactions energy: -338.776 where: short stacking energy: -115.287 Base-Backbone interact. energy: -1.056 local terms energy: -113.561770 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -31.015 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: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -458.234903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.234903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.160039 (E_RNA) where: Base-Base interactions energy: -337.997 where: short stacking energy: -132.508 Base-Backbone interact. energy: -0.614 local terms energy: -123.549088 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -37.336 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: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -576.746632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.746632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.917315 (E_RNA) where: Base-Base interactions energy: -427.361 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.001 local terms energy: -149.555256 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -580.942025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.942025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.962824 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.122 local terms energy: -158.948623 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -565.069436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.069436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.320656 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.042 local terms energy: -153.866315 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -570.792928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.792928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.980280 (E_RNA) where: Base-Base interactions energy: -417.188 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.048 local terms energy: -153.743714 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -51.554 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -552.426249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.426249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131360 (E_RNA) where: Base-Base interactions energy: -405.647 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.001 local terms energy: -147.483750 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -501.630808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.630808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.473322 (E_RNA) where: Base-Base interactions energy: -373.676 where: short stacking energy: -135.088 Base-Backbone interact. energy: 7.065 local terms energy: -135.863108 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -42.252 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -480.967073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.967073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.545951 (E_RNA) where: Base-Base interactions energy: -358.475 where: short stacking energy: -133.932 Base-Backbone interact. energy: -0.446 local terms energy: -125.625214 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -496.775702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.775702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.286147 (E_RNA) where: Base-Base interactions energy: -362.943 where: short stacking energy: -130.294 Base-Backbone interact. energy: -0.057 local terms energy: -135.286980 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -38.043 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: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -458.871078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.871078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.088925 (E_RNA) where: Base-Base interactions energy: -342.445 where: short stacking energy: -127.262 Base-Backbone interact. energy: -0.191 local terms energy: -119.453749 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -35.511 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: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -435.302918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.302918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.402531 (E_RNA) where: Base-Base interactions energy: -324.540 where: short stacking energy: -114.739 Base-Backbone interact. energy: 1.004 local terms energy: -116.865731 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -578.764775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.764775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.336748 (E_RNA) where: Base-Base interactions energy: -424.712 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.241 local terms energy: -154.384409 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -570.392528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.392528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.845833 (E_RNA) where: Base-Base interactions energy: -415.363 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.002 local terms energy: -155.480197 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -568.395489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.395489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.727127 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.000 local terms energy: -157.732722 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -556.752900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.752900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.258959 (E_RNA) where: Base-Base interactions energy: -410.711 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.009 local terms energy: -146.538937 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -48.260 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: 319 Temperature: 1.100000 Total energy: -566.691800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.691800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.232930 (E_RNA) where: Base-Base interactions energy: -410.662 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.412 local terms energy: -156.158461 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -514.084068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.084068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.967108 (E_RNA) where: Base-Base interactions energy: -374.328 where: short stacking energy: -138.678 Base-Backbone interact. energy: 4.985 local terms energy: -146.623836 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -41.348 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: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -497.710554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.710554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.011253 (E_RNA) where: Base-Base interactions energy: -370.691 where: short stacking energy: -133.602 Base-Backbone interact. energy: -0.151 local terms energy: -128.169233 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -38.449 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: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -474.159322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.159322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.912748 (E_RNA) where: Base-Base interactions energy: -359.272 where: short stacking energy: -134.488 Base-Backbone interact. energy: -0.375 local terms energy: -117.265362 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -484.730011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.730011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.482118 (E_RNA) where: Base-Base interactions energy: -356.501 where: short stacking energy: -129.810 Base-Backbone interact. energy: 0.427 local terms energy: -129.408574 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -417.306751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.306751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.511260 (E_RNA) where: Base-Base interactions energy: -318.398 where: short stacking energy: -109.566 Base-Backbone interact. energy: -0.493 local terms energy: -101.619338 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -577.429963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.429963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.508569 (E_RNA) where: Base-Base interactions energy: -415.793 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.045 local terms energy: -164.574925 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.904 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -572.941145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.941145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.072268 (E_RNA) where: Base-Base interactions energy: -414.224 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.006 local terms energy: -158.842103 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -568.409166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.679546 (E_RNA) where: Base-Base interactions energy: -415.273 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.001 local terms energy: -153.405175 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -48.550 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: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -565.870776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.193893 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.001 local terms energy: -156.450446 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.929 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: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -562.673777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.673777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.873890 (E_RNA) where: Base-Base interactions energy: -404.893 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.005 local terms energy: -157.976560 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -498.930517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.930517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.501039 (E_RNA) where: Base-Base interactions energy: -376.789 where: short stacking energy: -145.931 Base-Backbone interact. energy: 0.446 local terms energy: -125.158021 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -512.190400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.190400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.350961 (E_RNA) where: Base-Base interactions energy: -366.925 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.285 local terms energy: -146.141018 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -38.855 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: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -464.864353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.864353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.249415 (E_RNA) where: Base-Base interactions energy: -344.187 where: short stacking energy: -125.230 Base-Backbone interact. energy: 0.783 local terms energy: -122.845319 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -480.991859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.991859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.043630 (E_RNA) where: Base-Base interactions energy: -347.162 where: short stacking energy: -122.676 Base-Backbone interact. energy: -0.005 local terms energy: -135.876432 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -404.923908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.923908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.623442 (E_RNA) where: Base-Base interactions energy: -299.962 where: short stacking energy: -106.463 Base-Backbone interact. energy: 2.109 local terms energy: -109.770527 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -29.646 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: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -577.719906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.719906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.291980 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.282 local terms energy: -162.117304 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -570.819608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.819608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.266447 (E_RNA) where: Base-Base interactions energy: -400.683 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.006 local terms energy: -170.576950 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -572.680424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.680424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.633474 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.002 local terms energy: -153.542436 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -52.196 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: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -567.139571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.139571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.619606 (E_RNA) where: Base-Base interactions energy: -405.073 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.001 local terms energy: -162.734781 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -557.035860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.035860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.386488 (E_RNA) where: Base-Base interactions energy: -406.034 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.027 local terms energy: -151.746810 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -517.028568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.028568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.789004 (E_RNA) where: Base-Base interactions energy: -384.712 where: short stacking energy: -138.715 Base-Backbone interact. energy: -0.388 local terms energy: -135.961422 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -501.385698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.385698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.655453 (E_RNA) where: Base-Base interactions energy: -368.988 where: short stacking energy: -136.333 Base-Backbone interact. energy: -0.932 local terms energy: -133.735315 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -489.477393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.477393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.601680 (E_RNA) where: Base-Base interactions energy: -364.623 where: short stacking energy: -133.901 Base-Backbone interact. energy: -0.526 local terms energy: -127.452560 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -39.647 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: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -471.201683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.201683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.867202 (E_RNA) where: Base-Base interactions energy: -346.266 where: short stacking energy: -127.294 Base-Backbone interact. energy: 6.391 local terms energy: -132.153213 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -399.616231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.616231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.900933 (E_RNA) where: Base-Base interactions energy: -296.726 where: short stacking energy: -104.151 Base-Backbone interact. energy: -0.580 local terms energy: -104.595883 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -580.369268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.369268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637782 (E_RNA) where: Base-Base interactions energy: -417.117 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.000 local terms energy: -163.520811 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -579.054849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.054849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.186017 (E_RNA) where: Base-Base interactions energy: -422.553 where: short stacking energy: -160.155 Base-Backbone interact. energy: -0.002 local terms energy: -157.140880 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -571.543275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.543275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.801153 (E_RNA) where: Base-Base interactions energy: -409.659 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.181 local terms energy: -163.524551 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -571.427415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.427415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.566014 (E_RNA) where: Base-Base interactions energy: -418.877 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.316 local terms energy: -152.373043 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -566.639719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.639719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.784594 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.122 local terms energy: -148.917495 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -507.292646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.292646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.183973 (E_RNA) where: Base-Base interactions energy: -376.351 where: short stacking energy: -137.856 Base-Backbone interact. energy: -1.183 local terms energy: -131.650327 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -489.936369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.936369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.933455 (E_RNA) where: Base-Base interactions energy: -355.831 where: short stacking energy: -129.050 Base-Backbone interact. energy: -0.002 local terms energy: -135.099832 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -500.684639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.684639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.060536 (E_RNA) where: Base-Base interactions energy: -367.464 where: short stacking energy: -131.909 Base-Backbone interact. energy: -1.226 local terms energy: -136.370593 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -477.120385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.120385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.734185 (E_RNA) where: Base-Base interactions energy: -350.893 where: short stacking energy: -131.958 Base-Backbone interact. energy: -0.464 local terms energy: -128.377334 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -375.778839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.778839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.991705 (E_RNA) where: Base-Base interactions energy: -280.868 where: short stacking energy: -102.042 Base-Backbone interact. energy: -0.606 local terms energy: -99.517199 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -588.037922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.037922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.365806 (E_RNA) where: Base-Base interactions energy: -423.137 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.007 local terms energy: -165.222401 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.893 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: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -580.526038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.526038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.778553 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.003 local terms energy: -165.528501 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -50.098 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: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -575.744239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.744239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.296775 (E_RNA) where: Base-Base interactions energy: -415.745 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.002 local terms energy: -160.841470 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -567.160414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.160414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.509923 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.005 local terms energy: -146.879246 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -49.295 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: 323 Temperature: 1.100000 Total energy: -557.230048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.230048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.388975 (E_RNA) where: Base-Base interactions energy: -407.317 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.001 local terms energy: -150.276952 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -524.012043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.012043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.493012 (E_RNA) where: Base-Base interactions energy: -387.688 where: short stacking energy: -146.464 Base-Backbone interact. energy: 0.882 local terms energy: -137.687084 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -506.992026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.992026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.804348 (E_RNA) where: Base-Base interactions energy: -367.890 where: short stacking energy: -137.939 Base-Backbone interact. energy: -1.452 local terms energy: -141.462208 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -482.971615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.971615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.827620 (E_RNA) where: Base-Base interactions energy: -356.247 where: short stacking energy: -127.435 Base-Backbone interact. energy: 2.046 local terms energy: -131.672715 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -488.931102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.931102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.751478 (E_RNA) where: Base-Base interactions energy: -369.628 where: short stacking energy: -136.655 Base-Backbone interact. energy: -0.334 local terms energy: -120.789408 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -395.598026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.598026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.730537 (E_RNA) where: Base-Base interactions energy: -294.436 where: short stacking energy: -106.505 Base-Backbone interact. energy: 1.625 local terms energy: -109.919160 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -584.467949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.467949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.891636 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.000 local terms energy: -167.229350 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -50.636 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: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -580.100389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.100389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386319 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.001 local terms energy: -166.951925 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -572.672540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.672540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.060922 (E_RNA) where: Base-Base interactions energy: -410.970 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.001 local terms energy: -162.120666 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -572.848628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.848628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.040813 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.631 local terms energy: -160.056430 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -49.497 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -557.075627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.075627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.698754 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.008 local terms energy: -152.081466 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -51.320 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: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -517.864158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.864158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.457575 (E_RNA) where: Base-Base interactions energy: -383.641 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.015 local terms energy: -134.801788 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -497.542865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.542865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.361158 (E_RNA) where: Base-Base interactions energy: -360.952 where: short stacking energy: -132.636 Base-Backbone interact. energy: -0.608 local terms energy: -139.801007 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -38.570 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: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -487.698822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.698822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.344692 (E_RNA) where: Base-Base interactions energy: -368.282 where: short stacking energy: -139.850 Base-Backbone interact. energy: 3.266 local terms energy: -124.522446 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -476.994311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.994311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.430877 (E_RNA) where: Base-Base interactions energy: -359.149 where: short stacking energy: -126.888 Base-Backbone interact. energy: 0.999 local terms energy: -121.281320 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -379.675054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.675054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.069001 (E_RNA) where: Base-Base interactions energy: -284.992 where: short stacking energy: -102.489 Base-Backbone interact. energy: 0.510 local terms energy: -99.587026 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -584.779291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.779291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.842769 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.002 local terms energy: -163.632285 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -582.617100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.617100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.833598 (E_RNA) where: Base-Base interactions energy: -416.946 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.239 local terms energy: -165.649000 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -50.369 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: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -572.686771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.686771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.345750 (E_RNA) where: Base-Base interactions energy: -403.018 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.000 local terms energy: -170.327423 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -48.910 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: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -567.064759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.064759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.490250 (E_RNA) where: Base-Base interactions energy: -405.293 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.003 local terms energy: -163.292117 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -572.377747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.377747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919761 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.240 local terms energy: -148.416772 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -520.573362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.573362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.998339 (E_RNA) where: Base-Base interactions energy: -389.463 where: short stacking energy: -140.280 Base-Backbone interact. energy: 0.320 local terms energy: -131.855423 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -41.895 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: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -503.910992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.910992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.406583 (E_RNA) where: Base-Base interactions energy: -366.794 where: short stacking energy: -132.082 Base-Backbone interact. energy: 0.075 local terms energy: -140.949794 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -484.743957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.743957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.627191 (E_RNA) where: Base-Base interactions energy: -364.842 where: short stacking energy: -135.743 Base-Backbone interact. energy: -0.975 local terms energy: -121.781085 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -481.518452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.518452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.935107 (E_RNA) where: Base-Base interactions energy: -346.753 where: short stacking energy: -118.315 Base-Backbone interact. energy: 0.160 local terms energy: -139.342837 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -388.737037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.737037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.890470 (E_RNA) where: Base-Base interactions energy: -286.737 where: short stacking energy: -98.401 Base-Backbone interact. energy: 1.652 local terms energy: -108.805646 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -591.019980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.019980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.400276 (E_RNA) where: Base-Base interactions energy: -420.822 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.018 local terms energy: -170.559642 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -579.632498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.632498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864376 (E_RNA) where: Base-Base interactions energy: -420.851 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.001 local terms energy: -159.013063 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.277 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -572.921240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.921240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.722886 (E_RNA) where: Base-Base interactions energy: -407.979 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.001 local terms energy: -165.844269 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -567.578927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.780993 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.008 local terms energy: -152.746800 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -559.657554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.657554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.049374 (E_RNA) where: Base-Base interactions energy: -415.200 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.001 local terms energy: -144.849127 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -47.254 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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -549.810989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.810989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.684394 (E_RNA) where: Base-Base interactions energy: -392.022 where: short stacking energy: -147.110 Base-Backbone interact. energy: -0.360 local terms energy: -158.302606 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -50.650 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: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -488.770122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.770122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.789365 (E_RNA) where: Base-Base interactions energy: -355.395 where: short stacking energy: -134.512 Base-Backbone interact. energy: -0.783 local terms energy: -135.186276 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -467.424628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.424628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.573762 (E_RNA) where: Base-Base interactions energy: -338.331 where: short stacking energy: -120.946 Base-Backbone interact. energy: -1.542 local terms energy: -131.701054 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -485.666255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.666255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.172506 (E_RNA) where: Base-Base interactions energy: -355.093 where: short stacking energy: -120.662 Base-Backbone interact. energy: 1.233 local terms energy: -135.312756 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 3.506 (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: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -402.058664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.058664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.706873 (E_RNA) where: Base-Base interactions energy: -301.625 where: short stacking energy: -113.369 Base-Backbone interact. energy: 1.350 local terms energy: -110.431385 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 8.648 (S_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: 327 Temperature: 0.900000 Total energy: -585.876029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.876029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.129698 (E_RNA) where: Base-Base interactions energy: -422.397 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.388 local terms energy: -163.344858 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -582.703993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.703993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.902499 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.001 local terms energy: -160.144642 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -576.500959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.500959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.995600 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.000 local terms energy: -157.455901 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.810 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: 327 Temperature: 1.050000 Total energy: -556.244950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.244950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.988188 (E_RNA) where: Base-Base interactions energy: -397.337 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.005 local terms energy: -159.646176 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -566.608095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.608095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.782033 (E_RNA) where: Base-Base interactions energy: -413.086 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.007 local terms energy: -153.688663 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -557.581022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.581022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.137737 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -153.026 Base-Backbone interact. energy: -0.412 local terms energy: -147.845837 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -495.897889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.897889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.201075 (E_RNA) where: Base-Base interactions energy: -368.340 where: short stacking energy: -129.005 Base-Backbone interact. energy: 0.841 local terms energy: -128.702042 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -38.981 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: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -487.011723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.011723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.605403 (E_RNA) where: Base-Base interactions energy: -371.492 where: short stacking energy: -131.526 Base-Backbone interact. energy: 0.955 local terms energy: -123.068187 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -464.917474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.917474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.483462 (E_RNA) where: Base-Base interactions energy: -339.961 where: short stacking energy: -118.304 Base-Backbone interact. energy: -0.596 local terms energy: -127.098859 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -400.926687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.926687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.194895 (E_RNA) where: Base-Base interactions energy: -308.510 where: short stacking energy: -115.046 Base-Backbone interact. energy: 0.069 local terms energy: -99.753032 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 7.268 (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: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -584.279597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.279597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.198724 (E_RNA) where: Base-Base interactions energy: -419.742 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.016 local terms energy: -165.713499 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -578.121540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.121540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.231483 (E_RNA) where: Base-Base interactions energy: -409.977 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.164 local terms energy: -169.660036 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -573.829196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.829196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122632 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.041 local terms energy: -157.176845 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -566.074381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.074381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.600238 (E_RNA) where: Base-Base interactions energy: -413.012 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.156 local terms energy: -153.432539 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -555.901122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.901122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.297592 (E_RNA) where: Base-Base interactions energy: -408.546 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.125 local terms energy: -147.627343 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -556.295663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.295663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.730862 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.043 local terms energy: -150.601907 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -509.383691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.383691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.331872 (E_RNA) where: Base-Base interactions energy: -371.351 where: short stacking energy: -135.194 Base-Backbone interact. energy: 0.488 local terms energy: -140.754876 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -489.658411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.658411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.973931 (E_RNA) where: Base-Base interactions energy: -353.181 where: short stacking energy: -122.052 Base-Backbone interact. energy: 0.993 local terms energy: -138.886743 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -450.153502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.153502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.332516 (E_RNA) where: Base-Base interactions energy: -342.787 where: short stacking energy: -125.873 Base-Backbone interact. energy: 1.216 local terms energy: -114.194385 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -465.076399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.076399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.793187 (E_RNA) where: Base-Base interactions energy: -348.876 where: short stacking energy: -121.822 Base-Backbone interact. energy: -0.275 local terms energy: -119.951165 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -572.657690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.657690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.719261 (E_RNA) where: Base-Base interactions energy: -427.958 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.123 local terms energy: -144.637975 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -580.035001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.035001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.290773 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -157.807 Base-Backbone interact. energy: -0.000 local terms energy: -173.311702 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -566.223910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.223910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.490270 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.002 local terms energy: -150.800186 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -561.805797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.805797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178631 (E_RNA) where: Base-Base interactions energy: -411.516 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.126 local terms energy: -150.537049 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -562.778626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.778626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124491 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.002 local terms energy: -144.894962 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -552.026723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.026723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.395892 (E_RNA) where: Base-Base interactions energy: -410.281 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.214 local terms energy: -141.900819 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -47.754 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: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -516.178991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.178991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.738105 (E_RNA) where: Base-Base interactions energy: -377.091 where: short stacking energy: -139.452 Base-Backbone interact. energy: -0.066 local terms energy: -139.580782 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -38.486 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: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -478.933517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.933517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.661770 (E_RNA) where: Base-Base interactions energy: -352.334 where: short stacking energy: -129.904 Base-Backbone interact. energy: 0.068 local terms energy: -128.395628 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -37.805 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: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -467.855794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.855794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.299715 (E_RNA) where: Base-Base interactions energy: -339.607 where: short stacking energy: -127.165 Base-Backbone interact. energy: 3.030 local terms energy: -133.722001 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -467.684324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.684324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.344827 (E_RNA) where: Base-Base interactions energy: -341.147 where: short stacking energy: -124.241 Base-Backbone interact. energy: 1.033 local terms energy: -129.231571 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -592.100174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.100174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.267264 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.000 local terms energy: -166.202521 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -572.523547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.523547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.697797 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.022 local terms energy: -161.804109 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.174 (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: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -575.701114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.701114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.877386 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.001 local terms energy: -156.533647 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -50.704 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: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -575.985765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.985765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270843 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.000 local terms energy: -155.397725 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -546.997557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.997557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.467237 (E_RNA) where: Base-Base interactions energy: -403.315 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.001 local terms energy: -144.151542 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -550.804785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.804785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.118753 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.006 local terms energy: -140.755408 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -47.498 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: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -488.141269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.141269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.839724 (E_RNA) where: Base-Base interactions energy: -367.321 where: short stacking energy: -139.121 Base-Backbone interact. energy: -0.150 local terms energy: -122.368610 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -491.446310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.446310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.083662 (E_RNA) where: Base-Base interactions energy: -356.261 where: short stacking energy: -135.161 Base-Backbone interact. energy: 0.141 local terms energy: -138.740394 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -472.329961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.329961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.103472 (E_RNA) where: Base-Base interactions energy: -341.069 where: short stacking energy: -114.245 Base-Backbone interact. energy: -0.363 local terms energy: -132.671830 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -471.257104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.257104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.841771 (E_RNA) where: Base-Base interactions energy: -339.519 where: short stacking energy: -126.964 Base-Backbone interact. energy: -1.043 local terms energy: -133.366240 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -584.438992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.438992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.756623 (E_RNA) where: Base-Base interactions energy: -427.540 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.124 local terms energy: -159.359392 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -577.832563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.832563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.118174 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.003 local terms energy: -164.819308 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -567.385843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.945765 (E_RNA) where: Base-Base interactions energy: -415.704 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.175 local terms energy: -152.066252 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -51.186 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: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -574.588162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.817819 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.589 local terms energy: -160.187025 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -569.399934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.399934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.949512 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.723 local terms energy: -158.537120 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -553.521720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.521720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.168132 (E_RNA) where: Base-Base interactions energy: -406.339 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.001 local terms energy: -147.828322 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -483.976796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.976796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.720658 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -132.644 Base-Backbone interact. energy: -0.515 local terms energy: -132.450295 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -38.255 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: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -491.798942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.798942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.203887 (E_RNA) where: Base-Base interactions energy: -362.020 where: short stacking energy: -137.989 Base-Backbone interact. energy: 0.465 local terms energy: -131.648997 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -36.870 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: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -473.272032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.272032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.697509 (E_RNA) where: Base-Base interactions energy: -355.141 where: short stacking energy: -128.779 Base-Backbone interact. energy: 0.491 local terms energy: -120.048010 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -36.461 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -463.235867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.235867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.463037 (E_RNA) where: Base-Base interactions energy: -349.613 where: short stacking energy: -127.904 Base-Backbone interact. energy: -0.681 local terms energy: -114.772769 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -579.307307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.307307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353354 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.001 local terms energy: -157.654049 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -50.741 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: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -578.711713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.711713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.294869 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.293 local terms energy: -165.634063 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -576.658259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.658259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.381790 (E_RNA) where: Base-Base interactions energy: -412.848 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.001 local terms energy: -164.533019 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -553.564722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.564722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.562981 (E_RNA) where: Base-Base interactions energy: -401.263 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.280 local terms energy: -153.020588 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -572.919868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.919868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.462587 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.001 local terms energy: -167.179573 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.098 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: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -557.244390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.244390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.857137 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.003 local terms energy: -160.070896 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -489.586328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.586328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.628544 (E_RNA) where: Base-Base interactions energy: -364.007 where: short stacking energy: -144.236 Base-Backbone interact. energy: -0.048 local terms energy: -126.572877 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -470.495092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.495092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.845612 (E_RNA) where: Base-Base interactions energy: -350.380 where: short stacking energy: -129.623 Base-Backbone interact. energy: 1.385 local terms energy: -125.850692 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -476.445569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.445569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.406841 (E_RNA) where: Base-Base interactions energy: -360.696 where: short stacking energy: -135.022 Base-Backbone interact. energy: 1.984 local terms energy: -120.062500 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -488.136094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.136094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.337235 (E_RNA) where: Base-Base interactions energy: -361.644 where: short stacking energy: -133.123 Base-Backbone interact. energy: 2.924 local terms energy: -130.616622 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -583.054179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.054179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.936766 (E_RNA) where: Base-Base interactions energy: -417.729 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.332 local terms energy: -165.875901 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -585.852740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.852740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.164906 (E_RNA) where: Base-Base interactions energy: -423.507 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.001 local terms energy: -162.657034 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -51.926 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: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -570.605511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.605511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715060 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.001 local terms energy: -170.675232 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -566.895167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.895167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.155666 (E_RNA) where: Base-Base interactions energy: -418.382 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.198 local terms energy: -148.575315 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -47.742 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: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -549.651112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.651112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.318668 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.001 local terms energy: -155.836947 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -552.179285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.179285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.303849 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.001 local terms energy: -148.935093 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -501.603834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.603834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.239790 (E_RNA) where: Base-Base interactions energy: -358.233 where: short stacking energy: -120.707 Base-Backbone interact. energy: -0.430 local terms energy: -143.576209 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -39.350 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: 333 Temperature: 1.250000 Total energy: -482.843661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.843661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.624809 (E_RNA) where: Base-Base interactions energy: -361.722 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.248 local terms energy: -124.703546 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -473.472749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.472749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.215204 (E_RNA) where: Base-Base interactions energy: -350.726 where: short stacking energy: -124.166 Base-Backbone interact. energy: -0.168 local terms energy: -124.320929 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -463.126933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.126933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.968162 (E_RNA) where: Base-Base interactions energy: -352.183 where: short stacking energy: -120.395 Base-Backbone interact. energy: 6.467 local terms energy: -123.963656 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -587.824698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.891287 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.042 local terms energy: -162.585999 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -583.625100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.625100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.965537 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.001 local terms energy: -162.278266 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -50.079 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: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -577.546567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.546567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.819466 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.001 local terms energy: -164.771543 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -578.187631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.187631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.322071 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.002 local terms energy: -158.585740 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -544.276107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.276107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.728131 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.535 local terms energy: -145.444207 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -537.717894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.717894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.361032 (E_RNA) where: Base-Base interactions energy: -400.221 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.003 local terms energy: -138.194766 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -501.818069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.818069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.851007 (E_RNA) where: Base-Base interactions energy: -368.926 where: short stacking energy: -134.035 Base-Backbone interact. energy: 2.151 local terms energy: -138.375658 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -500.626031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.626031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.266577 (E_RNA) where: Base-Base interactions energy: -370.929 where: short stacking energy: -139.436 Base-Backbone interact. energy: 0.454 local terms energy: -130.792043 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -38.131 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: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -488.275234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.275234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.491744 (E_RNA) where: Base-Base interactions energy: -357.940 where: short stacking energy: -127.913 Base-Backbone interact. energy: 0.854 local terms energy: -132.405192 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -455.827708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.827708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.838899 (E_RNA) where: Base-Base interactions energy: -339.642 where: short stacking energy: -120.868 Base-Backbone interact. energy: -0.884 local terms energy: -122.313093 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 7.011 (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: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -591.982977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.982977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.092367 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.000 local terms energy: -166.129974 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -49.761 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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -576.096107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.410010 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.001 local terms energy: -167.691682 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -575.205958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.205958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.280054 (E_RNA) where: Base-Base interactions energy: -413.717 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.170 local terms energy: -162.392803 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -561.863140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.863140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.421029 (E_RNA) where: Base-Base interactions energy: -399.194 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.051 local terms energy: -163.175961 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -541.660522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.660522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.264155 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.443 local terms energy: -141.652952 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -507.375710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.375710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.965113 (E_RNA) where: Base-Base interactions energy: -377.771 where: short stacking energy: -134.898 Base-Backbone interact. energy: -0.793 local terms energy: -133.726750 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -541.867698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.867698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.784755 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.126 local terms energy: -147.583049 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -498.861550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.861550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.404690 (E_RNA) where: Base-Base interactions energy: -379.774 where: short stacking energy: -144.631 Base-Backbone interact. energy: 0.466 local terms energy: -120.478306 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -486.922190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.922190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.062954 (E_RNA) where: Base-Base interactions energy: -360.410 where: short stacking energy: -129.370 Base-Backbone interact. energy: 1.228 local terms energy: -132.880434 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -470.348369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.348369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.209866 (E_RNA) where: Base-Base interactions energy: -356.398 where: short stacking energy: -126.993 Base-Backbone interact. energy: -0.617 local terms energy: -120.139926 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -593.084800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.084800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.151302 (E_RNA) where: Base-Base interactions energy: -430.585 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.045 local terms energy: -162.521617 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -53.233 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -575.617121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.617121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.065364 (E_RNA) where: Base-Base interactions energy: -417.652 where: short stacking energy: -161.100 Base-Backbone interact. energy: 0.317 local terms energy: -158.730531 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.957 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: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -569.083746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.083746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.014907 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -151.362 Base-Backbone interact. energy: -0.005 local terms energy: -158.086622 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -560.422874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.422874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.105769 (E_RNA) where: Base-Base interactions energy: -406.058 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.043 local terms energy: -155.005049 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.112 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: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -548.588173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.588173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.177716 (E_RNA) where: Base-Base interactions energy: -406.149 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.589 local terms energy: -142.439533 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -512.542298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.542298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.809137 (E_RNA) where: Base-Base interactions energy: -375.821 where: short stacking energy: -132.044 Base-Backbone interact. energy: 0.286 local terms energy: -142.913239 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -539.912224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.413062 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -146.709 Base-Backbone interact. energy: -0.005 local terms energy: -148.108507 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -484.526373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.526373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.266539 (E_RNA) where: Base-Base interactions energy: -358.378 where: short stacking energy: -129.483 Base-Backbone interact. energy: 1.207 local terms energy: -128.761394 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -471.968459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.968459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.224755 (E_RNA) where: Base-Base interactions energy: -344.795 where: short stacking energy: -129.965 Base-Backbone interact. energy: -1.008 local terms energy: -133.422006 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -477.195886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.195886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.684347 (E_RNA) where: Base-Base interactions energy: -352.340 where: short stacking energy: -125.225 Base-Backbone interact. energy: -1.250 local terms energy: -127.587076 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -591.488845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.488845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.611519 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.000 local terms energy: -164.782650 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -47.286 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -577.870891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.870891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.035069 (E_RNA) where: Base-Base interactions energy: -415.141 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.004 local terms energy: -162.890039 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -47.704 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: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -572.240490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.240490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.383298 (E_RNA) where: Base-Base interactions energy: -414.256 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.001 local terms energy: -158.126523 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -554.882797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.882797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.210598 (E_RNA) where: Base-Base interactions energy: -401.924 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.002 local terms energy: -153.283907 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -560.694027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.694027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.246698 (E_RNA) where: Base-Base interactions energy: -406.118 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.587 local terms energy: -154.541757 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.413 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -550.917818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.917818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.494763 (E_RNA) where: Base-Base interactions energy: -407.213 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.591 local terms energy: -143.691218 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -502.462146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.462146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.592409 (E_RNA) where: Base-Base interactions energy: -369.856 where: short stacking energy: -135.679 Base-Backbone interact. energy: 1.179 local terms energy: -134.915357 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -491.464297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.464297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.810106 (E_RNA) where: Base-Base interactions energy: -359.506 where: short stacking energy: -133.785 Base-Backbone interact. energy: 3.633 local terms energy: -138.936588 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -479.762240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.762240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.714082 (E_RNA) where: Base-Base interactions energy: -364.163 where: short stacking energy: -131.701 Base-Backbone interact. energy: 0.176 local terms energy: -119.438380 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -475.076371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.076371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.279620 (E_RNA) where: Base-Base interactions energy: -344.611 where: short stacking energy: -131.341 Base-Backbone interact. energy: -1.495 local terms energy: -137.173968 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -578.908290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.908290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.428766 (E_RNA) where: Base-Base interactions energy: -417.565 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.013 local terms energy: -166.464368 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -571.226440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.226440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789813 (E_RNA) where: Base-Base interactions energy: -409.348 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.413 local terms energy: -162.029023 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -562.338465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.338465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.556712 (E_RNA) where: Base-Base interactions energy: -407.887 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.044 local terms energy: -154.626013 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.145 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: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -557.291617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.291617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.675671 (E_RNA) where: Base-Base interactions energy: -411.440 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.001 local terms energy: -146.234301 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -558.706875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.706875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.128532 (E_RNA) where: Base-Base interactions energy: -405.091 where: short stacking energy: -158.619 Base-Backbone interact. energy: -0.002 local terms energy: -154.034799 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -549.372501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.372501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.146399 (E_RNA) where: Base-Base interactions energy: -408.468 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.239 local terms energy: -141.439261 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -500.979576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.979576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.380115 (E_RNA) where: Base-Base interactions energy: -371.642 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.468 local terms energy: -129.269306 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -487.220432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.220432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.954222 (E_RNA) where: Base-Base interactions energy: -359.076 where: short stacking energy: -137.916 Base-Backbone interact. energy: 1.172 local terms energy: -132.050711 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -483.452125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.452125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.910891 (E_RNA) where: Base-Base interactions energy: -349.465 where: short stacking energy: -134.645 Base-Backbone interact. energy: 0.693 local terms energy: -139.138857 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -445.165465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.165465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.044206 (E_RNA) where: Base-Base interactions energy: -330.132 where: short stacking energy: -122.003 Base-Backbone interact. energy: 0.736 local terms energy: -124.234642 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -576.630038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.630038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.963905 (E_RNA) where: Base-Base interactions energy: -419.098 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.041 local terms energy: -161.227361 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -576.041794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.041794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.251505 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.002 local terms energy: -155.749020 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -569.869672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.869672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.008751 (E_RNA) where: Base-Base interactions energy: -405.524 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.001 local terms energy: -164.483284 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -564.844615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.844615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.222657 (E_RNA) where: Base-Base interactions energy: -412.904 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.007 local terms energy: -152.311062 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.564 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: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -547.023537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.023537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.164053 (E_RNA) where: Base-Base interactions energy: -401.115 where: short stacking energy: -150.842 Base-Backbone interact. energy: -0.177 local terms energy: -146.033275 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -554.709992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.242542 (E_RNA) where: Base-Base interactions energy: -400.275 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.084 local terms energy: -155.661544 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -486.297853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.297853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.413899 (E_RNA) where: Base-Base interactions energy: -357.655 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.366 local terms energy: -129.393150 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -35.052 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: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -498.257545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.257545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.051430 (E_RNA) where: Base-Base interactions energy: -367.954 where: short stacking energy: -133.507 Base-Backbone interact. energy: -0.298 local terms energy: -130.799640 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -483.738707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.738707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.049714 (E_RNA) where: Base-Base interactions energy: -361.290 where: short stacking energy: -132.484 Base-Backbone interact. energy: -0.040 local terms energy: -125.719892 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -474.690344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.690344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.449095 (E_RNA) where: Base-Base interactions energy: -355.829 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.634 local terms energy: -121.985888 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -39.441 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: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -587.784109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.784109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.173624 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.001 local terms energy: -165.745652 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -580.477876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.477876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.841886 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.004 local terms energy: -162.123333 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -571.553266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.553266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.961410 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.001 local terms energy: -160.561150 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.979 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -566.263094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.263094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.634722 (E_RNA) where: Base-Base interactions energy: -415.323 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.002 local terms energy: -151.309239 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -558.044010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.044010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.862715 (E_RNA) where: Base-Base interactions energy: -410.218 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.017 local terms energy: -148.906945 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -549.655002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.655002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.754103 (E_RNA) where: Base-Base interactions energy: -404.182 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.049 local terms energy: -145.523284 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -510.729808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.729808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.963366 (E_RNA) where: Base-Base interactions energy: -382.386 where: short stacking energy: -139.119 Base-Backbone interact. energy: 1.794 local terms energy: -130.371358 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -501.402391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.402391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.185235 (E_RNA) where: Base-Base interactions energy: -363.086 where: short stacking energy: -130.453 Base-Backbone interact. energy: 3.162 local terms energy: -142.261145 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -38.841 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: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -483.528630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.528630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.054850 (E_RNA) where: Base-Base interactions energy: -353.958 where: short stacking energy: -132.236 Base-Backbone interact. energy: -0.008 local terms energy: -134.089349 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -470.709157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.709157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.554875 (E_RNA) where: Base-Base interactions energy: -343.104 where: short stacking energy: -127.448 Base-Backbone interact. energy: -0.447 local terms energy: -131.586278 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -578.663425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.663425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204017 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.041 local terms energy: -157.595474 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -579.471458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.471458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.738770 (E_RNA) where: Base-Base interactions energy: -422.771 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.002 local terms energy: -157.280184 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -577.734915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.734915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866894 (E_RNA) where: Base-Base interactions energy: -424.307 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.001 local terms energy: -153.558662 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -49.909 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: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -560.228873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.228873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.687165 (E_RNA) where: Base-Base interactions energy: -401.428 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.007 local terms energy: -160.252024 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -49.425 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: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -564.072610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.072610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.685086 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.005 local terms energy: -149.268813 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -49.591 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: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -546.614784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.614784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.761582 (E_RNA) where: Base-Base interactions energy: -413.993 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.023 local terms energy: -132.745493 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -47.964 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: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -508.486671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.486671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.626283 (E_RNA) where: Base-Base interactions energy: -379.179 where: short stacking energy: -134.606 Base-Backbone interact. energy: 0.305 local terms energy: -135.804770 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -540.216371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.216371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.655797 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.001 local terms energy: -133.093053 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -47.066 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: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -480.405286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.405286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.997050 (E_RNA) where: Base-Base interactions energy: -350.998 where: short stacking energy: -139.842 Base-Backbone interact. energy: -1.239 local terms energy: -130.759972 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -473.647952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.647952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.568742 (E_RNA) where: Base-Base interactions energy: -360.353 where: short stacking energy: -130.815 Base-Backbone interact. energy: 1.208 local terms energy: -117.424706 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -584.805231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.805231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.035384 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.002 local terms energy: -161.048595 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -580.701509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.701509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.247072 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.001 local terms energy: -156.238742 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -47.824 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: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -569.660284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.660284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.993391 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.001 local terms energy: -157.853074 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -569.578148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822623 (E_RNA) where: Base-Base interactions energy: -410.434 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.000 local terms energy: -159.388224 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -50.120 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -548.862427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.862427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.247473 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.256 local terms energy: -150.109892 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -47.814 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -553.194144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.194144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.409669 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.001 local terms energy: -146.161803 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -545.605113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.605113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.257838 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.001 local terms energy: -146.685245 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -472.183735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.183735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.562560 (E_RNA) where: Base-Base interactions energy: -366.027 where: short stacking energy: -137.791 Base-Backbone interact. energy: 0.650 local terms energy: -116.185033 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 9.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -460.164553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.164553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.846460 (E_RNA) where: Base-Base interactions energy: -343.342 where: short stacking energy: -124.777 Base-Backbone interact. energy: -0.987 local terms energy: -121.516951 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -482.893557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.893557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.583445 (E_RNA) where: Base-Base interactions energy: -354.776 where: short stacking energy: -136.896 Base-Backbone interact. energy: -1.121 local terms energy: -129.686718 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -586.609862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.609862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.772921 (E_RNA) where: Base-Base interactions energy: -429.060 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.239 local terms energy: -157.917534 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -571.532572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.532572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.765535 (E_RNA) where: Base-Base interactions energy: -418.714 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.002 local terms energy: -153.049804 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -49.743 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: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -570.994678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.389238 (E_RNA) where: Base-Base interactions energy: -409.524 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.631 local terms energy: -161.234583 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -48.528 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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -572.528864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.528864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.596323 (E_RNA) where: Base-Base interactions energy: -413.608 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.008 local terms energy: -158.980355 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -545.675572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.675572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.972755 (E_RNA) where: Base-Base interactions energy: -398.208 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.007 local terms energy: -147.757533 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -48.009 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: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -559.096396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.096396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.188938 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.003 local terms energy: -146.762315 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -547.632845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.632845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.227486 (E_RNA) where: Base-Base interactions energy: -400.082 where: short stacking energy: -149.133 Base-Backbone interact. energy: -0.617 local terms energy: -147.601779 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -486.348350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.348350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.210039 (E_RNA) where: Base-Base interactions energy: -360.099 where: short stacking energy: -125.671 Base-Backbone interact. energy: 0.154 local terms energy: -128.264939 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -469.512386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.512386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.556049 (E_RNA) where: Base-Base interactions energy: -354.114 where: short stacking energy: -129.043 Base-Backbone interact. energy: -1.281 local terms energy: -118.160253 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -471.389182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.389182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.302050 (E_RNA) where: Base-Base interactions energy: -362.604 where: short stacking energy: -132.730 Base-Backbone interact. energy: -0.331 local terms energy: -110.366651 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -584.130199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.130199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.634154 (E_RNA) where: Base-Base interactions energy: -415.149 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.001 local terms energy: -169.483705 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -49.628 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: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -580.552969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.864686 (E_RNA) where: Base-Base interactions energy: -417.551 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.000 local terms energy: -163.313552 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -50.804 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: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -578.271309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.271309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.588889 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.001 local terms energy: -157.981478 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -561.242750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.242750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.645194 (E_RNA) where: Base-Base interactions energy: -410.594 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.594 local terms energy: -150.457001 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -49.845 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: 344 Temperature: 1.100000 Total energy: -559.080043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.080043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.721757 (E_RNA) where: Base-Base interactions energy: -406.726 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.043 local terms energy: -152.952448 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -45.667 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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -551.373481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.373481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.626126 (E_RNA) where: Base-Base interactions energy: -409.395 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.015 local terms energy: -142.216907 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -549.970882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.970882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.391239 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.626 local terms energy: -148.126939 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -489.540718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.540718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.221217 (E_RNA) where: Base-Base interactions energy: -354.418 where: short stacking energy: -132.999 Base-Backbone interact. energy: -0.607 local terms energy: -138.196274 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -37.148 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: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -476.301139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.301139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.100575 (E_RNA) where: Base-Base interactions energy: -354.010 where: short stacking energy: -132.467 Base-Backbone interact. energy: 0.132 local terms energy: -123.327536 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -488.533545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.533545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.450131 (E_RNA) where: Base-Base interactions energy: -370.942 where: short stacking energy: -139.189 Base-Backbone interact. energy: -0.450 local terms energy: -119.057395 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -575.049261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.049261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226804 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.004 local terms energy: -157.598089 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -47.302 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: 345 Temperature: 0.950000 Total energy: -578.426760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.426760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.744088 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.008 local terms energy: -161.554889 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -49.595 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -574.814306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.814306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.246739 (E_RNA) where: Base-Base interactions energy: -416.482 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.001 local terms energy: -158.763250 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.256 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: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -566.806731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.806731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.378432 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.002 local terms energy: -163.485308 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -557.390755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.390755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.123337 (E_RNA) where: Base-Base interactions energy: -405.847 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.003 local terms energy: -152.272954 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -48.802 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: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -550.174340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.174340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.484581 (E_RNA) where: Base-Base interactions energy: -402.948 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.031 local terms energy: -147.505349 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -48.521 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: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -531.264712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.264712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.220832 (E_RNA) where: Base-Base interactions energy: -384.509 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.239 local terms energy: -147.472347 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.726 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: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -485.060520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.060520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.377786 (E_RNA) where: Base-Base interactions energy: -360.082 where: short stacking energy: -135.825 Base-Backbone interact. energy: 0.928 local terms energy: -127.224185 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -473.985746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.985746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.783882 (E_RNA) where: Base-Base interactions energy: -349.948 where: short stacking energy: -129.726 Base-Backbone interact. energy: 0.314 local terms energy: -126.149952 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -479.916463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.916463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.265842 (E_RNA) where: Base-Base interactions energy: -350.476 where: short stacking energy: -128.935 Base-Backbone interact. energy: -0.943 local terms energy: -129.846975 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -584.810423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.981476 (E_RNA) where: Base-Base interactions energy: -430.254 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.001 local terms energy: -154.726602 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -585.840498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.840498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002935 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.001 local terms energy: -157.609786 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -48.958 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: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -570.438768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.438768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.506271 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.026 local terms energy: -148.086908 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -573.815111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.815111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.062327 (E_RNA) where: Base-Base interactions energy: -419.733 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.001 local terms energy: -154.729822 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -562.504769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.504769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189940 (E_RNA) where: Base-Base interactions energy: -405.933 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.003 local terms energy: -158.338272 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -549.753166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.753166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.589458 (E_RNA) where: Base-Base interactions energy: -404.379 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.002 local terms energy: -146.208707 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -539.208084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.208084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.545461 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -150.224 Base-Backbone interact. energy: -0.289 local terms energy: -141.516606 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -47.930 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: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -479.697056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.697056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.737840 (E_RNA) where: Base-Base interactions energy: -351.965 where: short stacking energy: -132.123 Base-Backbone interact. energy: -1.470 local terms energy: -128.302402 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -490.578493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.578493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.425250 (E_RNA) where: Base-Base interactions energy: -370.920 where: short stacking energy: -134.691 Base-Backbone interact. energy: -0.856 local terms energy: -119.650050 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -457.583773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.583773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.276551 (E_RNA) where: Base-Base interactions energy: -345.394 where: short stacking energy: -128.466 Base-Backbone interact. energy: -0.884 local terms energy: -114.998097 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -585.478353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.478353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.888681 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.007 local terms energy: -162.838282 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -51.440 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: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -575.076844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.076844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.554614 (E_RNA) where: Base-Base interactions energy: -418.527 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.280 local terms energy: -156.748168 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -568.532099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.532099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731945 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.000 local terms energy: -144.274990 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.546 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: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -565.298383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.298383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.604037 (E_RNA) where: Base-Base interactions energy: -412.787 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.006 local terms energy: -153.379058 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.306 (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: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -564.454934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.454934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.151870 (E_RNA) where: Base-Base interactions energy: -405.673 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.001 local terms energy: -161.773814 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -548.422932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.422932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.612051 (E_RNA) where: Base-Base interactions energy: -404.229 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.413 local terms energy: -143.969949 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -537.036369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.036369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.453872 (E_RNA) where: Base-Base interactions energy: -391.658 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.011 local terms energy: -145.785218 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -44.834 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -486.118593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.118593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.117361 (E_RNA) where: Base-Base interactions energy: -349.330 where: short stacking energy: -131.224 Base-Backbone interact. energy: 0.076 local terms energy: -141.863899 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -496.025597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.025597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.360671 (E_RNA) where: Base-Base interactions energy: -369.448 where: short stacking energy: -142.535 Base-Backbone interact. energy: 1.790 local terms energy: -128.703238 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -475.768182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.768182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.713489 (E_RNA) where: Base-Base interactions energy: -365.775 where: short stacking energy: -135.637 Base-Backbone interact. energy: 3.377 local terms energy: -115.315024 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -582.076166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.076166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356333 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -162.754 Base-Backbone interact. energy: -0.122 local terms energy: -164.870787 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.903 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: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -584.722264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.722264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.920005 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.135 local terms energy: -163.456195 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -50.412 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: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -570.558476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.558476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263941 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.001 local terms energy: -156.317508 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -556.418516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.418516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.705681 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.185 local terms energy: -150.405016 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -565.686860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.686860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.029079 (E_RNA) where: Base-Base interactions energy: -409.436 where: short stacking energy: -160.020 Base-Backbone interact. energy: -0.001 local terms energy: -157.237662 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -548.052594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.052594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.558572 (E_RNA) where: Base-Base interactions energy: -394.972 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.001 local terms energy: -153.584833 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -49.251 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -486.648239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.648239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.285976 (E_RNA) where: Base-Base interactions energy: -356.089 where: short stacking energy: -128.116 Base-Backbone interact. energy: -0.956 local terms energy: -131.333574 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -532.031449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.031449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.180961 (E_RNA) where: Base-Base interactions energy: -392.823 where: short stacking energy: -145.657 Base-Backbone interact. energy: -0.002 local terms energy: -139.630027 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -486.531248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.531248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.893425 (E_RNA) where: Base-Base interactions energy: -363.195 where: short stacking energy: -129.907 Base-Backbone interact. energy: 0.832 local terms energy: -128.557470 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -469.038387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.038387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.438457 (E_RNA) where: Base-Base interactions energy: -354.978 where: short stacking energy: -126.127 Base-Backbone interact. energy: 0.648 local terms energy: -119.108843 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -588.952615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.952615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.132189 (E_RNA) where: Base-Base interactions energy: -428.226 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.165 local terms energy: -160.741555 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -47.653 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: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -579.116020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.116020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.340590 (E_RNA) where: Base-Base interactions energy: -426.081 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.002 local terms energy: -153.273344 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -569.223756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.223756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.598238 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.157 local terms energy: -159.772445 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -52.475 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: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -580.075025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.075025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.580410 (E_RNA) where: Base-Base interactions energy: -417.195 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.245 local terms energy: -163.140468 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.568 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -557.913685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.913685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.595762 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -151.030 Base-Backbone interact. energy: 1.717 local terms energy: -159.298780 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -556.052534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.052534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.407967 (E_RNA) where: Base-Base interactions energy: -403.413 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.002 local terms energy: -152.993450 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -48.070 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: 349 Temperature: 1.200000 Total energy: -501.289862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.289862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.300536 (E_RNA) where: Base-Base interactions energy: -354.504 where: short stacking energy: -130.750 Base-Backbone interact. energy: 1.134 local terms energy: -150.930225 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. 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: -530.975378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.975378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.368239 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -147.700 Base-Backbone interact. energy: -0.001 local terms energy: -135.594195 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -497.417379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.417379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.512885 (E_RNA) where: Base-Base interactions energy: -354.816 where: short stacking energy: -128.412 Base-Backbone interact. energy: 2.208 local terms energy: -146.211063 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -462.021262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.021262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.472245 (E_RNA) where: Base-Base interactions energy: -360.226 where: short stacking energy: -130.432 Base-Backbone interact. energy: 5.412 local terms energy: -109.657822 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -9.609 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -37.979 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: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -586.379079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.379079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.742591 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.000 local terms energy: -166.894367 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -574.433472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.433472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.755128 (E_RNA) where: Base-Base interactions energy: -414.604 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.002 local terms energy: -160.683628 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -570.061297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.061297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.211803 (E_RNA) where: Base-Base interactions energy: -402.760 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.005 local terms energy: -167.446372 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -560.632774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.632774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.895615 (E_RNA) where: Base-Base interactions energy: -407.710 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.006 local terms energy: -153.179453 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -558.053770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.053770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765137 (E_RNA) where: Base-Base interactions energy: -411.732 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.002 local terms energy: -147.031011 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.771 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: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -535.819836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.819836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.189631 (E_RNA) where: Base-Base interactions energy: -393.003 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.027 local terms energy: -143.325494 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -530.725945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.725945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.398158 (E_RNA) where: Base-Base interactions energy: -390.835 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.287 local terms energy: -140.579908 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -491.039858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.039858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.386954 (E_RNA) where: Base-Base interactions energy: -362.661 where: short stacking energy: -126.890 Base-Backbone interact. energy: -1.571 local terms energy: -128.712919 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -471.785492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.785492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.898762 (E_RNA) where: Base-Base interactions energy: -341.671 where: short stacking energy: -120.719 Base-Backbone interact. energy: 0.900 local terms energy: -136.355263 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -464.267903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.267903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.541695 (E_RNA) where: Base-Base interactions energy: -348.719 where: short stacking energy: -126.563 Base-Backbone interact. energy: 1.180 local terms energy: -122.001997 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -575.885569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.403434 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.001 local terms energy: -160.554164 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.728 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -580.744542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.915338 (E_RNA) where: Base-Base interactions energy: -427.116 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.082 local terms energy: -154.230922 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -574.587506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813230 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.126 local terms energy: -163.087287 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.226 (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: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -569.384954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.384954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.826706 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.125 local terms energy: -159.011832 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -568.277763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.744638 (E_RNA) where: Base-Base interactions energy: -414.636 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.001 local terms energy: -154.108307 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -50.729 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: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -550.679343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.679343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.797001 (E_RNA) where: Base-Base interactions energy: -397.871 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.296 local terms energy: -152.629953 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -533.117287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.632399 (E_RNA) where: Base-Base interactions energy: -389.525 where: short stacking energy: -142.923 Base-Backbone interact. energy: -0.007 local terms energy: -145.011100 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -481.603389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.603389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.487407 (E_RNA) where: Base-Base interactions energy: -353.704 where: short stacking energy: -127.129 Base-Backbone interact. energy: 3.781 local terms energy: -133.564288 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -491.398893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.398893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.639150 (E_RNA) where: Base-Base interactions energy: -356.690 where: short stacking energy: -138.551 Base-Backbone interact. energy: -0.981 local terms energy: -135.967774 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -37.477 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: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -454.789855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.789855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.859836 (E_RNA) where: Base-Base interactions energy: -339.011 where: short stacking energy: -131.067 Base-Backbone interact. energy: 0.882 local terms energy: -124.730589 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -586.728854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.887717 (E_RNA) where: Base-Base interactions energy: -427.311 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.001 local terms energy: -159.575322 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -571.274120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.888138 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.047 local terms energy: -161.695927 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -49.487 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: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -580.718730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.718730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.091122 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.003 local terms energy: -165.490254 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -51.103 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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -569.133979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.133979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327773 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.001 local terms energy: -152.622255 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -561.018741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.018741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.220910 (E_RNA) where: Base-Base interactions energy: -407.167 where: short stacking energy: -155.162 Base-Backbone interact. energy: -0.002 local terms energy: -154.052070 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.515 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: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -551.089327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.089327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.920235 (E_RNA) where: Base-Base interactions energy: -403.572 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.157 local terms energy: -148.190547 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -545.699831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.699831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.473947 (E_RNA) where: Base-Base interactions energy: -395.536 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.002 local terms energy: -150.936118 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -483.454642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.454642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.564785 (E_RNA) where: Base-Base interactions energy: -355.827 where: short stacking energy: -133.690 Base-Backbone interact. energy: 3.063 local terms energy: -132.801336 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -38.088 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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -482.265452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.265452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.869444 (E_RNA) where: Base-Base interactions energy: -356.267 where: short stacking energy: -136.730 Base-Backbone interact. energy: -2.406 local terms energy: -128.287894 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -429.394375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.394375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.763236 (E_RNA) where: Base-Base interactions energy: -319.102 where: short stacking energy: -113.938 Base-Backbone interact. energy: 1.590 local terms energy: -117.250537 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -590.249974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.249974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.436042 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.001 local terms energy: -169.895069 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -52.261 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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -581.361819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.361819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.582139 (E_RNA) where: Base-Base interactions energy: -422.383 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.074 local terms energy: -159.125278 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -574.928715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.928715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049332 (E_RNA) where: Base-Base interactions energy: -423.949 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.001 local terms energy: -151.099592 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -48.319 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: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -569.158073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.158073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438645 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.041 local terms energy: -157.876123 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.019 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: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -554.518803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.518803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.170451 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.506 local terms energy: -144.190243 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -551.994286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.994286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498380 (E_RNA) where: Base-Base interactions energy: -403.948 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.002 local terms energy: -149.977541 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -544.461094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.461094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.865086 (E_RNA) where: Base-Base interactions energy: -402.513 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.296 local terms energy: -142.055730 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -498.165096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.165096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.354133 (E_RNA) where: Base-Base interactions energy: -375.087 where: short stacking energy: -137.335 Base-Backbone interact. energy: -1.141 local terms energy: -123.988524 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -474.212857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.212857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.465880 (E_RNA) where: Base-Base interactions energy: -357.314 where: short stacking energy: -130.241 Base-Backbone interact. energy: -2.767 local terms energy: -116.384641 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -430.286923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.286923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.257683 (E_RNA) where: Base-Base interactions energy: -307.599 where: short stacking energy: -113.768 Base-Backbone interact. energy: 1.218 local terms energy: -129.876682 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -586.543175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.543175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.822656 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.002 local terms energy: -165.552354 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -577.578516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.578516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.113851 (E_RNA) where: Base-Base interactions energy: -409.781 where: short stacking energy: -155.531 Base-Backbone interact. energy: -0.721 local terms energy: -167.612495 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -52.299 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -578.350465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.350465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.571576 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.202 local terms energy: -165.658025 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -48.617 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: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -567.240754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.240754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.623856 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.001 local terms energy: -149.602623 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -554.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.631662 (E_RNA) where: Base-Base interactions energy: -403.602 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.002 local terms energy: -151.027512 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -50.480 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: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -560.994804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.994804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.722578 (E_RNA) where: Base-Base interactions energy: -412.795 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.002 local terms energy: -149.464730 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -538.109901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.109901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.078277 (E_RNA) where: Base-Base interactions energy: -393.893 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.127 local terms energy: -145.057988 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -466.730162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.730162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.051356 (E_RNA) where: Base-Base interactions energy: -346.660 where: short stacking energy: -124.229 Base-Backbone interact. energy: -0.752 local terms energy: -121.639234 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -428.169501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.169501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.140328 (E_RNA) where: Base-Base interactions energy: -334.122 where: short stacking energy: -112.008 Base-Backbone interact. energy: 5.863 local terms energy: -102.880816 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -475.783049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.783049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.171016 (E_RNA) where: Base-Base interactions energy: -365.949 where: short stacking energy: -128.479 Base-Backbone interact. energy: -0.817 local terms energy: -110.477168 where: bonds (distance) C4'-P energy: -9.004 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -574.620946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.620946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.762757 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.031 local terms energy: -160.798520 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -578.032980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.032980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.261639 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.314 local terms energy: -161.324687 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -572.073657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.073657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.612625 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.000 local terms energy: -163.989248 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.107 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: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -566.553734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.553734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.911319 (E_RNA) where: Base-Base interactions energy: -405.425 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.004 local terms energy: -161.482063 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -546.867622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.867622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270672 (E_RNA) where: Base-Base interactions energy: -410.714 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.002 local terms energy: -136.554666 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -555.898029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.898029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.132458 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.281 local terms energy: -149.939107 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -563.186136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.186136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.488635 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.009 local terms energy: -155.387831 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -51.091 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: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -484.115206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.115206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.877228 (E_RNA) where: Base-Base interactions energy: -363.161 where: short stacking energy: -135.187 Base-Backbone interact. energy: 1.557 local terms energy: -126.272807 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -415.465305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.465305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.087661 (E_RNA) where: Base-Base interactions energy: -324.327 where: short stacking energy: -107.661 Base-Backbone interact. energy: 8.188 local terms energy: -100.948785 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -4.725 tors. eta vs tors. theta energy: -31.153 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: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -481.708680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.708680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.210633 (E_RNA) where: Base-Base interactions energy: -364.018 where: short stacking energy: -134.491 Base-Backbone interact. energy: 0.404 local terms energy: -119.628666 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -589.596289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.596289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.780803 (E_RNA) where: Base-Base interactions energy: -415.940 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.001 local terms energy: -173.840475 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -569.265017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.265017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.492345 (E_RNA) where: Base-Base interactions energy: -416.121 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.003 local terms energy: -153.368705 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -48.366 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: 356 Temperature: 1.000000 Total energy: -576.007728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.007728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.673849 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.047 local terms energy: -152.580944 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -52.623 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: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -564.879266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.879266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764220 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.001 local terms energy: -161.822985 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -561.925358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.925358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.331799 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.041 local terms energy: -157.233023 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -546.084608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.084608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.259270 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.006 local terms energy: -146.273944 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -544.763553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.763553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.037693 (E_RNA) where: Base-Base interactions energy: -400.705 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.003 local terms energy: -144.329905 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -494.260808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.260808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.895884 (E_RNA) where: Base-Base interactions energy: -366.127 where: short stacking energy: -126.432 Base-Backbone interact. energy: 0.244 local terms energy: -129.012589 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -492.218622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.218622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.004894 (E_RNA) where: Base-Base interactions energy: -362.843 where: short stacking energy: -125.218 Base-Backbone interact. energy: -0.768 local terms energy: -129.393916 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -449.409279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.409279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.120475 (E_RNA) where: Base-Base interactions energy: -340.257 where: short stacking energy: -114.913 Base-Backbone interact. energy: 2.726 local terms energy: -112.589262 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -27.496 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: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -587.409563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.409563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.649671 (E_RNA) where: Base-Base interactions energy: -419.620 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.290 local terms energy: -167.739272 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -50.260 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: 357 Temperature: 0.950000 Total energy: -580.331870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.331870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.836927 (E_RNA) where: Base-Base interactions energy: -412.919 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.001 local terms energy: -167.916387 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -50.330 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -568.483179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.483179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583440 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.504 local terms energy: -151.465765 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -562.199146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.199146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.338057 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.002 local terms energy: -152.621287 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -567.598449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.598449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.065850 (E_RNA) where: Base-Base interactions energy: -409.495 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.001 local terms energy: -158.570286 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.934 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -560.594837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825694 (E_RNA) where: Base-Base interactions energy: -412.395 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.002 local terms energy: -148.428875 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -50.035 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: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -548.543384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.543384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.039526 (E_RNA) where: Base-Base interactions energy: -400.390 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.001 local terms energy: -148.753336 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -511.969604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.969604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.704633 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -131.660 Base-Backbone interact. energy: 2.412 local terms energy: -142.097072 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 1.735 (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: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -475.470960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.470960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.256574 (E_RNA) where: Base-Base interactions energy: -355.069 where: short stacking energy: -131.687 Base-Backbone interact. energy: 0.634 local terms energy: -123.821167 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -442.047698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.047698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.605241 (E_RNA) where: Base-Base interactions energy: -348.500 where: short stacking energy: -119.632 Base-Backbone interact. energy: 2.074 local terms energy: -97.179157 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -597.372139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.496246 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.292 local terms energy: -174.307078 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -580.472914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.472914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.623416 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.238 local terms energy: -163.549535 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -568.681429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.681429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.959383 (E_RNA) where: Base-Base interactions energy: -415.365 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.000 local terms energy: -153.594523 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -567.510132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.510132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695451 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.575 local terms energy: -152.314018 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -49.992 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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -558.072321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.072321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.692312 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.002 local terms energy: -158.722847 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -566.587138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.587138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.809459 (E_RNA) where: Base-Base interactions energy: -412.916 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.003 local terms energy: -153.891073 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -538.443445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.443445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.592008 (E_RNA) where: Base-Base interactions energy: -399.779 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.579 local terms energy: -139.182457 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.149 (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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -481.266053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.266053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.401776 (E_RNA) where: Base-Base interactions energy: -347.061 where: short stacking energy: -132.161 Base-Backbone interact. energy: 1.543 local terms energy: -138.884056 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 3.136 (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: 358 Temperature: 1.300000 Total energy: -485.242410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.242410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.964647 (E_RNA) where: Base-Base interactions energy: -366.810 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.593 local terms energy: -122.561061 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -400.874630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.874630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.039671 (E_RNA) where: Base-Base interactions energy: -290.568 where: short stacking energy: -97.488 Base-Backbone interact. energy: -0.385 local terms energy: -116.279626 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -587.613822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.613822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.821853 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.016 local terms energy: -163.315361 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -50.660 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: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -582.225320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.225320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438905 (E_RNA) where: Base-Base interactions energy: -424.525 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.123 local terms energy: -157.790608 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.444 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -570.356809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.356809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632287 (E_RNA) where: Base-Base interactions energy: -412.367 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.002 local terms energy: -158.567764 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -564.767483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.767483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.138809 (E_RNA) where: Base-Base interactions energy: -414.653 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.001 local terms energy: -150.485047 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -48.909 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: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -555.861609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.861609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.501867 (E_RNA) where: Base-Base interactions energy: -405.970 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.003 local terms energy: -150.528516 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -51.596 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: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -545.696618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.696618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.212440 (E_RNA) where: Base-Base interactions energy: -401.095 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.002 local terms energy: -146.233896 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -537.320887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.320887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.761920 (E_RNA) where: Base-Base interactions energy: -410.201 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.018 local terms energy: -127.543169 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -486.379833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.379833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.144121 (E_RNA) where: Base-Base interactions energy: -355.547 where: short stacking energy: -131.360 Base-Backbone interact. energy: -1.380 local terms energy: -133.217271 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -40.549 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: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -467.579108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.579108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.669359 (E_RNA) where: Base-Base interactions energy: -346.596 where: short stacking energy: -123.124 Base-Backbone interact. energy: 0.091 local terms energy: -124.164821 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -39.473 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: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -398.319419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.319419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.031905 (E_RNA) where: Base-Base interactions energy: -292.268 where: short stacking energy: -112.246 Base-Backbone interact. energy: 3.569 local terms energy: -117.332575 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -589.883292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.883292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015922 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.013 local terms energy: -162.621802 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -579.738026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.738026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.062277 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -156.618 Base-Backbone interact. energy: -0.001 local terms energy: -168.865917 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -568.040458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.040458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.333935 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.001 local terms energy: -155.607825 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -560.919583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.919583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.157905 (E_RNA) where: Base-Base interactions energy: -405.096 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.010 local terms energy: -156.587271 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -550.179187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.179187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.310168 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -149.265 Base-Backbone interact. energy: 2.068 local terms energy: -153.523297 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -550.023858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.023858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.714590 (E_RNA) where: Base-Base interactions energy: -399.912 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.001 local terms energy: -150.800870 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -45.806 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: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -548.170465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.170465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.477561 (E_RNA) where: Base-Base interactions energy: -402.351 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.003 local terms energy: -146.123985 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -511.488070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.488070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.302378 (E_RNA) where: Base-Base interactions energy: -381.249 where: short stacking energy: -138.466 Base-Backbone interact. energy: -0.842 local terms energy: -130.211448 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -39.419 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: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -492.049042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.049042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.040155 (E_RNA) where: Base-Base interactions energy: -360.060 where: short stacking energy: -132.747 Base-Backbone interact. energy: -0.622 local terms energy: -133.358445 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -400.882990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.882990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.529241 (E_RNA) where: Base-Base interactions energy: -283.203 where: short stacking energy: -101.596 Base-Backbone interact. energy: -0.413 local terms energy: -122.913428 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -29.516 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: 361 Temperature: 0.900000 Total energy: -589.841220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.841220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367919 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.003 local terms energy: -165.832199 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -589.037224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.037224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.238713 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -164.867 Base-Backbone interact. energy: 0.283 local terms energy: -166.098044 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -571.536120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.536120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.189480 (E_RNA) where: Base-Base interactions energy: -414.383 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.241 local terms energy: -157.565074 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -49.631 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: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -554.777158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.777158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.304544 (E_RNA) where: Base-Base interactions energy: -401.875 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.005 local terms energy: -153.534962 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -559.585388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.585388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.666933 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.001 local terms energy: -150.419281 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -545.665251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.665251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.624121 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.017 local terms energy: -145.406733 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -548.999636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.999636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.102476 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -152.941 Base-Backbone interact. energy: -0.309 local terms energy: -146.549280 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -499.277486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.277486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.921233 (E_RNA) where: Base-Base interactions energy: -374.869 where: short stacking energy: -139.898 Base-Backbone interact. energy: 0.590 local terms energy: -125.643155 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -482.256725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.256725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.951921 (E_RNA) where: Base-Base interactions energy: -363.400 where: short stacking energy: -126.895 Base-Backbone interact. energy: 0.295 local terms energy: -119.846665 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -402.875580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.875580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.971309 (E_RNA) where: Base-Base interactions energy: -294.443 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.190 local terms energy: -113.338272 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -592.531625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.531625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.760142 (E_RNA) where: Base-Base interactions energy: -425.074 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.000 local terms energy: -167.686072 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.961 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: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -604.916054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.916054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.056327 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.001 local terms energy: -171.068144 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -570.651285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.244045 (E_RNA) where: Base-Base interactions energy: -414.558 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.064 local terms energy: -156.719593 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -559.505013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.505013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.857257 (E_RNA) where: Base-Base interactions energy: -399.234 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.001 local terms energy: -160.622899 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -46.514 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: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -547.976829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.976829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.346474 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -150.128 Base-Backbone interact. energy: -0.008 local terms energy: -145.543803 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -51.549 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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -552.232239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.232239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.781926 (E_RNA) where: Base-Base interactions energy: -404.303 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.057 local terms energy: -148.421884 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -545.494980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.494980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.711359 (E_RNA) where: Base-Base interactions energy: -402.255 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.003 local terms energy: -143.453213 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -495.292803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.292803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.192253 (E_RNA) where: Base-Base interactions energy: -363.566 where: short stacking energy: -132.649 Base-Backbone interact. energy: 0.242 local terms energy: -133.971893 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -489.677432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.677432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.907152 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -134.862 Base-Backbone interact. energy: 3.083 local terms energy: -123.984360 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -428.367174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.367174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.092776 (E_RNA) where: Base-Base interactions energy: -320.488 where: short stacking energy: -115.894 Base-Backbone interact. energy: -0.636 local terms energy: -109.967914 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -582.261799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.261799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.444789 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.006 local terms energy: -156.805497 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -47.980 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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -576.256519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.373789 (E_RNA) where: Base-Base interactions energy: -426.170 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.017 local terms energy: -150.187217 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -50.333 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: 363 Temperature: 1.000000 Total energy: -578.004913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.004913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.225603 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.000 local terms energy: -160.241389 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -49.737 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: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -559.447625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.447625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.168262 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.003 local terms energy: -150.883892 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -554.188108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.188108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.506399 (E_RNA) where: Base-Base interactions energy: -414.270 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.043 local terms energy: -140.193381 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -46.707 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: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -551.335516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.335516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.630739 (E_RNA) where: Base-Base interactions energy: -406.265 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.003 local terms energy: -145.826012 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -552.630624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.630624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.978293 (E_RNA) where: Base-Base interactions energy: -407.535 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.013 local terms energy: -145.429853 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.738 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -490.027303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.027303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.316600 (E_RNA) where: Base-Base interactions energy: -373.374 where: short stacking energy: -127.900 Base-Backbone interact. energy: 0.706 local terms energy: -118.648572 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -36.047 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: 363 Temperature: 1.300000 Total energy: -476.965453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.965453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.248849 (E_RNA) where: Base-Base interactions energy: -354.081 where: short stacking energy: -131.706 Base-Backbone interact. energy: 0.412 local terms energy: -125.579860 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -38.234 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -420.487146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.487146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.657507 (E_RNA) where: Base-Base interactions energy: -318.324 where: short stacking energy: -108.762 Base-Backbone interact. energy: 1.733 local terms energy: -108.067345 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -590.371017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.371017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655369 (E_RNA) where: Base-Base interactions energy: -421.424 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.002 local terms energy: -169.229235 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -586.246932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.246932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.415029 (E_RNA) where: Base-Base interactions energy: -415.854 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.001 local terms energy: -170.560559 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -51.427 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: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -570.422968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.422968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.711729 (E_RNA) where: Base-Base interactions energy: -416.746 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.042 local terms energy: -153.924217 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.586 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -570.939899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.939899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.481699 (E_RNA) where: Base-Base interactions energy: -411.535 where: short stacking energy: -156.387 Base-Backbone interact. energy: -0.001 local terms energy: -159.946415 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -52.047 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: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -559.207954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.207954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.841185 (E_RNA) where: Base-Base interactions energy: -403.596 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.004 local terms energy: -156.240823 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -546.578493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.578493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.259018 (E_RNA) where: Base-Base interactions energy: -393.697 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.342 local terms energy: -153.451587 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -547.982958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.982958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.171302 (E_RNA) where: Base-Base interactions energy: -398.135 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.016 local terms energy: -150.880646 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -482.993450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.993450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.829850 (E_RNA) where: Base-Base interactions energy: -350.566 where: short stacking energy: -125.115 Base-Backbone interact. energy: -0.443 local terms energy: -136.820815 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -469.770163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.770163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.478292 (E_RNA) where: Base-Base interactions energy: -356.952 where: short stacking energy: -132.017 Base-Backbone interact. energy: 1.439 local terms energy: -114.964866 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -429.170086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.170086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.648759 (E_RNA) where: Base-Base interactions energy: -320.615 where: short stacking energy: -117.642 Base-Backbone interact. energy: -1.319 local terms energy: -111.714305 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 4.479 (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: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -583.324392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.324392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.505985 (E_RNA) where: Base-Base interactions energy: -422.011 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.005 local terms energy: -161.489958 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.479 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: 365 Temperature: 0.950000 Total energy: -578.860130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.860130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.984992 (E_RNA) where: Base-Base interactions energy: -421.112 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.014 local terms energy: -157.859307 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.050 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: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -570.569058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.569058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.031671 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.007 local terms energy: -154.724587 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -560.553774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.553774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.910966 (E_RNA) where: Base-Base interactions energy: -413.608 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.012 local terms energy: -147.291485 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -47.657 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: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -561.616850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.616850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.017614 (E_RNA) where: Base-Base interactions energy: -402.579 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.294 local terms energy: -159.145530 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.808 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: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -553.164509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.164509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.437847 (E_RNA) where: Base-Base interactions energy: -410.637 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.241 local terms energy: -144.669662 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -550.234208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.234208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.483903 (E_RNA) where: Base-Base interactions energy: -398.995 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.041 local terms energy: -151.448581 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -493.292375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.292375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.276536 (E_RNA) where: Base-Base interactions energy: -365.020 where: short stacking energy: -135.719 Base-Backbone interact. energy: -0.714 local terms energy: -131.884426 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 3.984 (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: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -484.181988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.181988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.559716 (E_RNA) where: Base-Base interactions energy: -364.107 where: short stacking energy: -134.187 Base-Backbone interact. energy: 1.343 local terms energy: -121.795345 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -464.062253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.062253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.376945 (E_RNA) where: Base-Base interactions energy: -344.788 where: short stacking energy: -126.580 Base-Backbone interact. energy: -0.291 local terms energy: -125.298213 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -593.129193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.129193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.366421 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.001 local terms energy: -163.932006 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -50.672 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: 366 Temperature: 0.950000 Total energy: -574.827109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.827109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.542754 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.016 local terms energy: -158.491546 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -574.572045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.572045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.838121 (E_RNA) where: Base-Base interactions energy: -413.488 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.002 local terms energy: -161.347870 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -557.762455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.762455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354119 (E_RNA) where: Base-Base interactions energy: -403.376 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.001 local terms energy: -154.976847 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -561.524314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.524314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032438 (E_RNA) where: Base-Base interactions energy: -406.840 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.001 local terms energy: -156.073402 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -555.165826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.165826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.531807 (E_RNA) where: Base-Base interactions energy: -410.496 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.004 local terms energy: -145.031688 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -48.932 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: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -553.479038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.479038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.882832 (E_RNA) where: Base-Base interactions energy: -405.150 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.002 local terms energy: -148.731102 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -493.905117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.905117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.935036 (E_RNA) where: Base-Base interactions energy: -373.312 where: short stacking energy: -140.446 Base-Backbone interact. energy: 8.614 local terms energy: -132.237360 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 3.030 (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: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -499.702237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.702237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.312711 (E_RNA) where: Base-Base interactions energy: -373.338 where: short stacking energy: -132.602 Base-Backbone interact. energy: 0.351 local terms energy: -127.325331 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -472.206048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.206048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.660671 (E_RNA) where: Base-Base interactions energy: -344.622 where: short stacking energy: -126.523 Base-Backbone interact. energy: 0.083 local terms energy: -133.122169 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -586.576115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.576115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.938638 (E_RNA) where: Base-Base interactions energy: -421.990 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.041 local terms energy: -164.907717 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -48.964 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -576.182106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.182106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.467518 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.006 local terms energy: -156.031151 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -50.855 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -562.508298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.508298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.800368 (E_RNA) where: Base-Base interactions energy: -411.496 where: short stacking energy: -156.480 Base-Backbone interact. energy: -0.017 local terms energy: -151.419041 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -559.144940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.144940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260318 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.004 local terms energy: -150.117845 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -552.269794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.269794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.734095 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.000 local terms energy: -147.010173 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -547.985369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.985369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.357993 (E_RNA) where: Base-Base interactions energy: -400.731 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.022 local terms energy: -147.605471 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -530.131828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.131828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.573038 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.003 local terms energy: -138.062665 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -510.482686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.482686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.105609 (E_RNA) where: Base-Base interactions energy: -379.624 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.888 local terms energy: -130.593684 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -40.555 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -484.143786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.143786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.026392 (E_RNA) where: Base-Base interactions energy: -361.558 where: short stacking energy: -134.340 Base-Backbone interact. energy: 2.038 local terms energy: -125.506252 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -468.845660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.845660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.263518 (E_RNA) where: Base-Base interactions energy: -371.010 where: short stacking energy: -139.043 Base-Backbone interact. energy: 4.945 local terms energy: -108.198414 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -36.490 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: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -583.176284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.176284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.505767 (E_RNA) where: Base-Base interactions energy: -411.879 where: short stacking energy: -159.342 Base-Backbone interact. energy: -0.001 local terms energy: -171.625342 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -571.944187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.944187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.089998 (E_RNA) where: Base-Base interactions energy: -417.130 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.006 local terms energy: -155.176992 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -576.096110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.242369 (E_RNA) where: Base-Base interactions energy: -406.676 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.007 local terms energy: -171.307070 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -570.726915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.726915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.825737 (E_RNA) where: Base-Base interactions energy: -412.211 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.000 local terms energy: -159.359443 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -551.838175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.838175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.937003 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.004 local terms energy: -154.073650 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.905 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: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -548.515663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.515663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.841861 (E_RNA) where: Base-Base interactions energy: -403.895 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.006 local terms energy: -146.286422 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -547.152204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.745537 (E_RNA) where: Base-Base interactions energy: -397.638 where: short stacking energy: -147.560 Base-Backbone interact. energy: -0.001 local terms energy: -150.106349 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -48.183 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: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -480.457510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.457510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.155902 (E_RNA) where: Base-Base interactions energy: -348.940 where: short stacking energy: -122.962 Base-Backbone interact. energy: -0.992 local terms energy: -132.224171 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -471.548194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.548194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.685115 (E_RNA) where: Base-Base interactions energy: -353.251 where: short stacking energy: -137.355 Base-Backbone interact. energy: 0.152 local terms energy: -121.586131 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -471.881309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.881309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.336095 (E_RNA) where: Base-Base interactions energy: -355.867 where: short stacking energy: -130.109 Base-Backbone interact. energy: -1.243 local terms energy: -119.225614 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -591.362948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.362948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.510673 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.240 local terms energy: -169.642353 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -51.744 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: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -580.215739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.215739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.476031 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.123 local terms energy: -162.426682 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -572.960748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.960748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.192020 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -159.938 Base-Backbone interact. energy: 0.153 local terms energy: -156.297191 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.164 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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -565.028664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.028664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.384052 (E_RNA) where: Base-Base interactions energy: -413.517 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.001 local terms energy: -151.866883 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -551.528247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.528247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.798917 (E_RNA) where: Base-Base interactions energy: -404.072 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.128 local terms energy: -147.599339 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -545.348212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.348212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.790731 (E_RNA) where: Base-Base interactions energy: -391.169 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.002 local terms energy: -155.017737 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -547.728341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.728341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.935878 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.002 local terms energy: -142.459903 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.208 (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: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -486.715969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.715969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.503290 (E_RNA) where: Base-Base interactions energy: -374.385 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.435 local terms energy: -114.683188 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -474.985624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.985624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.663398 (E_RNA) where: Base-Base interactions energy: -354.913 where: short stacking energy: -132.701 Base-Backbone interact. energy: -0.045 local terms energy: -121.705273 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -472.636236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.636236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.221168 (E_RNA) where: Base-Base interactions energy: -359.776 where: short stacking energy: -132.246 Base-Backbone interact. energy: -0.779 local terms energy: -118.420385 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -582.781957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.781957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.053238 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.002 local terms energy: -160.669544 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -576.422808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.422808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.145880 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.414 local terms energy: -159.765344 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -49.840 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: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -574.504202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.504202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.937401 (E_RNA) where: Base-Base interactions energy: -414.970 where: short stacking energy: -156.908 Base-Backbone interact. energy: -0.042 local terms energy: -159.925919 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -551.288909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.288909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.066322 (E_RNA) where: Base-Base interactions energy: -405.802 where: short stacking energy: -152.114 Base-Backbone interact. energy: -0.004 local terms energy: -146.260420 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -540.804050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.804050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.097359 (E_RNA) where: Base-Base interactions energy: -387.931 where: short stacking energy: -142.619 Base-Backbone interact. energy: -0.008 local terms energy: -153.158095 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -47.610 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: 370 Temperature: 1.150000 Total energy: -551.793054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.793054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.649853 (E_RNA) where: Base-Base interactions energy: -393.300 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.008 local terms energy: -159.341963 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -550.929287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.929287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.464170 (E_RNA) where: Base-Base interactions energy: -395.808 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.005 local terms energy: -155.651359 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -44.912 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: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -487.352968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.352968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.589534 (E_RNA) where: Base-Base interactions energy: -361.621 where: short stacking energy: -133.001 Base-Backbone interact. energy: 0.503 local terms energy: -127.471708 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -485.132618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.132618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.449587 (E_RNA) where: Base-Base interactions energy: -355.564 where: short stacking energy: -126.230 Base-Backbone interact. energy: 2.395 local terms energy: -137.280507 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -461.943028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.943028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.593159 (E_RNA) where: Base-Base interactions energy: -340.131 where: short stacking energy: -129.112 Base-Backbone interact. energy: 3.150 local terms energy: -127.612171 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -578.680968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.680968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139935 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.575 local terms energy: -157.827091 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -567.674157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.674157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.109886 (E_RNA) where: Base-Base interactions energy: -410.376 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.004 local terms energy: -157.729855 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.609 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -577.724832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.724832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.181227 (E_RNA) where: Base-Base interactions energy: -412.089 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.413 local terms energy: -165.679784 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -50.502 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: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -555.028123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.028123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.136900 (E_RNA) where: Base-Base interactions energy: -407.871 where: short stacking energy: -155.137 Base-Backbone interact. energy: 0.104 local terms energy: -147.369782 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.456 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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -555.597624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.597624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.687812 (E_RNA) where: Base-Base interactions energy: -405.618 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.068 local terms energy: -150.002007 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -47.899 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: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -553.562748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.562748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.886960 (E_RNA) where: Base-Base interactions energy: -401.220 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.158 local terms energy: -152.622669 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -547.649477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.971886 (E_RNA) where: Base-Base interactions energy: -405.327 where: short stacking energy: -156.341 Base-Backbone interact. energy: -0.003 local terms energy: -142.642157 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -49.822 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: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -480.339140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.339140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.190446 (E_RNA) where: Base-Base interactions energy: -357.960 where: short stacking energy: -127.822 Base-Backbone interact. energy: 0.494 local terms energy: -124.724453 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -37.349 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: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -472.947377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.947377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.560333 (E_RNA) where: Base-Base interactions energy: -348.297 where: short stacking energy: -126.906 Base-Backbone interact. energy: -0.168 local terms energy: -129.095816 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -465.059105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.059105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.627120 (E_RNA) where: Base-Base interactions energy: -344.827 where: short stacking energy: -125.191 Base-Backbone interact. energy: 2.295 local terms energy: -124.094435 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -585.557298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.557298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633949 (E_RNA) where: Base-Base interactions energy: -421.228 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.004 local terms energy: -164.401669 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -581.035361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.035361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.295382 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.002 local terms energy: -171.842144 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.876 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -556.239016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.239016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.391973 (E_RNA) where: Base-Base interactions energy: -401.570 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.014 local terms energy: -154.807947 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -49.461 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: 372 Temperature: 1.050000 Total energy: -570.323239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.323239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.512525 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.001 local terms energy: -160.573601 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -52.515 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: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -547.632972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.632972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.799185 (E_RNA) where: Base-Base interactions energy: -395.549 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.583 local terms energy: -156.136456 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -563.292238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.292238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.679003 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -152.219 Base-Backbone interact. energy: -0.002 local terms energy: -166.084353 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -541.643797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.643797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.128629 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.012 local terms energy: -145.766494 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -486.761094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.761094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.456169 (E_RNA) where: Base-Base interactions energy: -361.113 where: short stacking energy: -130.616 Base-Backbone interact. energy: -1.077 local terms energy: -128.266010 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -468.032224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.032224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.849084 (E_RNA) where: Base-Base interactions energy: -338.495 where: short stacking energy: -124.460 Base-Backbone interact. energy: -0.409 local terms energy: -132.944928 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -467.590140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.590140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.305605 (E_RNA) where: Base-Base interactions energy: -359.854 where: short stacking energy: -128.373 Base-Backbone interact. energy: 0.919 local terms energy: -111.370974 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -35.333 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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -585.570706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.570706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.939982 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.004 local terms energy: -163.751672 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -574.681916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.809058 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.001 local terms energy: -158.519402 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -562.019792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.019792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.461580 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.006 local terms energy: -148.307558 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -565.591731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.591731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.740829 (E_RNA) where: Base-Base interactions energy: -415.835 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.002 local terms energy: -156.155960 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -550.136699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.136699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.391606 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.003 local terms energy: -150.983403 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -45.287 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: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -555.191986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.191986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.523079 (E_RNA) where: Base-Base interactions energy: -406.589 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.435 local terms energy: -148.499128 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -49.864 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: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -554.778241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.778241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.484719 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.042 local terms energy: -154.054181 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -484.735160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.735160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.307833 (E_RNA) where: Base-Base interactions energy: -348.332 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.384 local terms energy: -136.590955 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -34.602 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: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -491.004191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.004191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.558255 (E_RNA) where: Base-Base interactions energy: -368.176 where: short stacking energy: -133.147 Base-Backbone interact. energy: -1.024 local terms energy: -123.358374 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -459.966189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.966189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.665531 (E_RNA) where: Base-Base interactions energy: -341.652 where: short stacking energy: -120.791 Base-Backbone interact. energy: -0.408 local terms energy: -120.605766 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -588.201407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.201407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618101 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.004 local terms energy: -161.164998 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -574.271281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.637229 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.123 local terms energy: -162.036661 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -573.103674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.103674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.205030 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.001 local terms energy: -162.012320 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -556.937677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.937677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362292 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.025 local terms energy: -154.172136 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -559.308385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.308385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.460308 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.046 local terms energy: -146.094871 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -555.925407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.925407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.182737 (E_RNA) where: Base-Base interactions energy: -407.812 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.159 local terms energy: -148.211441 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -540.140661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.140661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.643621 (E_RNA) where: Base-Base interactions energy: -396.582 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.363 local terms energy: -143.697950 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -490.597400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.597400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.479641 (E_RNA) where: Base-Base interactions energy: -356.738 where: short stacking energy: -130.265 Base-Backbone interact. energy: -1.119 local terms energy: -133.622412 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -460.396878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.396878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.523358 (E_RNA) where: Base-Base interactions energy: -345.421 where: short stacking energy: -130.780 Base-Backbone interact. energy: -0.574 local terms energy: -116.528003 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -35.235 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: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -473.706582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.706582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.924876 (E_RNA) where: Base-Base interactions energy: -354.221 where: short stacking energy: -125.299 Base-Backbone interact. energy: 0.696 local terms energy: -123.399602 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -38.642 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: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -576.573569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.573569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.837950 (E_RNA) where: Base-Base interactions energy: -422.703 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.003 local terms energy: -154.200075 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -576.765525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.051972 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -163.105 Base-Backbone interact. energy: 0.436 local terms energy: -164.484375 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.890 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -570.593992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.721548 (E_RNA) where: Base-Base interactions energy: -415.832 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.163 local terms energy: -154.725857 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -569.936595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.600474 (E_RNA) where: Base-Base interactions energy: -409.419 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.000 local terms energy: -161.180641 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -566.883536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.883536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.058258 (E_RNA) where: Base-Base interactions energy: -415.410 where: short stacking energy: -152.001 Base-Backbone interact. energy: -0.002 local terms energy: -151.646406 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -548.334979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.334979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.682375 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.027 local terms energy: -157.899808 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -538.389731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.389731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.849604 (E_RNA) where: Base-Base interactions energy: -388.789 where: short stacking energy: -140.490 Base-Backbone interact. energy: -0.002 local terms energy: -150.058923 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -480.294785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.294785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.657898 (E_RNA) where: Base-Base interactions energy: -356.788 where: short stacking energy: -122.915 Base-Backbone interact. energy: -1.594 local terms energy: -126.275306 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -469.060735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.060735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.859176 (E_RNA) where: Base-Base interactions energy: -357.849 where: short stacking energy: -125.375 Base-Backbone interact. energy: 4.075 local terms energy: -116.084407 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -38.572 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: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -473.670210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.670210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.370265 (E_RNA) where: Base-Base interactions energy: -350.517 where: short stacking energy: -125.100 Base-Backbone interact. energy: 0.597 local terms energy: -126.449671 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -36.680 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: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -584.394213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.394213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.897669 (E_RNA) where: Base-Base interactions energy: -427.120 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.003 local terms energy: -161.858766 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -570.329144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.329144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.584466 (E_RNA) where: Base-Base interactions energy: -417.219 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.001 local terms energy: -155.920145 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -574.542202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.542202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.806808 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.016 local terms energy: -151.746797 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -567.751020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.751020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266024 (E_RNA) where: Base-Base interactions energy: -403.394 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.606 local terms energy: -164.902771 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -559.329908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.329908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.832408 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.000 local terms energy: -154.220557 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -48.978 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: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -557.274729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.274729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.814708 (E_RNA) where: Base-Base interactions energy: -419.573 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.003 local terms energy: -138.238702 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -49.315 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: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -530.866208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.866208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.221122 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.093 local terms energy: -125.057502 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -10.574 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -476.060587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.060587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.340766 (E_RNA) where: Base-Base interactions energy: -347.819 where: short stacking energy: -125.636 Base-Backbone interact. energy: -0.036 local terms energy: -131.486133 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -478.473695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.473695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.331202 (E_RNA) where: Base-Base interactions energy: -366.045 where: short stacking energy: -134.883 Base-Backbone interact. energy: 0.409 local terms energy: -115.694963 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -483.745629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.745629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.984609 (E_RNA) where: Base-Base interactions energy: -353.122 where: short stacking energy: -133.196 Base-Backbone interact. energy: -0.248 local terms energy: -131.614959 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -581.703726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.703726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.024488 (E_RNA) where: Base-Base interactions energy: -422.838 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.046 local terms energy: -160.952240 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -577.624668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.624668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.115984 (E_RNA) where: Base-Base interactions energy: -415.876 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.577 local terms energy: -161.663309 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -50.865 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: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -574.563009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.242335 (E_RNA) where: Base-Base interactions energy: -419.551 where: short stacking energy: -166.838 Base-Backbone interact. energy: 0.877 local terms energy: -157.201949 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -567.180791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.180791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.360350 (E_RNA) where: Base-Base interactions energy: -407.813 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.002 local terms energy: -160.764439 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -561.559872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.559872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.958537 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.010 local terms energy: -166.702623 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -557.931763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.931763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.380227 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.002 local terms energy: -154.247447 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -532.150263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.150263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.599938 (E_RNA) where: Base-Base interactions energy: -407.294 where: short stacking energy: -150.633 Base-Backbone interact. energy: -0.004 local terms energy: -125.302337 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -482.786109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.786109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.129350 (E_RNA) where: Base-Base interactions energy: -360.380 where: short stacking energy: -131.574 Base-Backbone interact. energy: -0.907 local terms energy: -122.842517 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -476.396593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.396593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.140993 (E_RNA) where: Base-Base interactions energy: -347.196 where: short stacking energy: -129.151 Base-Backbone interact. energy: -0.643 local terms energy: -132.301855 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -39.406 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: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -483.578026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.578026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.957806 (E_RNA) where: Base-Base interactions energy: -348.632 where: short stacking energy: -129.106 Base-Backbone interact. energy: -1.970 local terms energy: -135.356259 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -41.421 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: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -591.043991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.043991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.131066 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.001 local terms energy: -170.699555 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -578.835705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.835705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.034602 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -151.644 Base-Backbone interact. energy: -0.001 local terms energy: -162.351884 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -568.917715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.917715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.100919 (E_RNA) where: Base-Base interactions energy: -415.796 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.271 local terms energy: -153.033218 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -47.965 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: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -563.106859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.106859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.164535 (E_RNA) where: Base-Base interactions energy: -404.803 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.296 local terms energy: -160.792894 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -562.104918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.104918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.703157 (E_RNA) where: Base-Base interactions energy: -395.550 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.002 local terms energy: -167.150686 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.243 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: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -546.918607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.918607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.603007 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.005 local terms energy: -149.922436 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.475 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: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -508.961777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.961777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.465273 (E_RNA) where: Base-Base interactions energy: -368.885 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.117 local terms energy: -140.463143 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -522.274716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.274716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.647980 (E_RNA) where: Base-Base interactions energy: -383.562 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.033 local terms energy: -139.052766 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -460.643469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.643469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.819628 (E_RNA) where: Base-Base interactions energy: -340.718 where: short stacking energy: -116.170 Base-Backbone interact. energy: 0.243 local terms energy: -122.344858 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -466.824335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.824335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.000686 (E_RNA) where: Base-Base interactions energy: -338.428 where: short stacking energy: -120.687 Base-Backbone interact. energy: 0.173 local terms energy: -132.746188 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -586.361079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.361079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.658070 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.000 local terms energy: -162.287541 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -51.763 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -580.107820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.107820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.247024 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.041 local terms energy: -159.397797 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -51.035 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: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -564.856786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.979530 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.728 local terms energy: -158.481885 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -563.001818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.485258 (E_RNA) where: Base-Base interactions energy: -410.782 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.001 local terms energy: -152.702083 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -49.728 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: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -563.639340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.639340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.136824 (E_RNA) where: Base-Base interactions energy: -407.892 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.325 local terms energy: -155.920110 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -51.041 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: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -545.473243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.473243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.879537 (E_RNA) where: Base-Base interactions energy: -391.331 where: short stacking energy: -149.485 Base-Backbone interact. energy: -0.005 local terms energy: -154.543578 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -48.736 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: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -503.484727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.484727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.682727 (E_RNA) where: Base-Base interactions energy: -360.806 where: short stacking energy: -124.486 Base-Backbone interact. energy: -0.208 local terms energy: -144.669053 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -527.860249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.860249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.209976 (E_RNA) where: Base-Base interactions energy: -391.470 where: short stacking energy: -144.649 Base-Backbone interact. energy: 0.271 local terms energy: -137.010405 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -453.772048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.772048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.280272 (E_RNA) where: Base-Base interactions energy: -346.625 where: short stacking energy: -119.155 Base-Backbone interact. energy: 1.997 local terms energy: -110.651822 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -460.743016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.743016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.804153 (E_RNA) where: Base-Base interactions energy: -333.681 where: short stacking energy: -118.940 Base-Backbone interact. energy: -0.077 local terms energy: -128.045927 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -585.159324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.159324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.775932 (E_RNA) where: Base-Base interactions energy: -414.124 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.000 local terms energy: -171.651814 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -51.207 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: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -581.145083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.145083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.349765 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -157.081 Base-Backbone interact. energy: -0.001 local terms energy: -166.893593 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.205 (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: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -567.033300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.033300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.213864 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.002 local terms energy: -152.587757 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -567.250955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.250955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422650 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.001 local terms energy: -149.256094 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -568.971301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.971301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.332550 (E_RNA) where: Base-Base interactions energy: -408.267 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.005 local terms energy: -161.060904 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -52.864 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: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -544.413137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.413137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.734628 (E_RNA) where: Base-Base interactions energy: -391.228 where: short stacking energy: -143.912 Base-Backbone interact. energy: -0.123 local terms energy: -153.383360 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -47.856 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: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -547.157645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.157645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.921772 (E_RNA) where: Base-Base interactions energy: -398.749 where: short stacking energy: -149.495 Base-Backbone interact. energy: -0.013 local terms energy: -149.160420 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -46.549 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -484.073636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.073636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.114330 (E_RNA) where: Base-Base interactions energy: -351.407 where: short stacking energy: -125.833 Base-Backbone interact. energy: -1.001 local terms energy: -134.706666 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -476.341958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.341958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.232802 (E_RNA) where: Base-Base interactions energy: -347.794 where: short stacking energy: -124.925 Base-Backbone interact. energy: -1.006 local terms energy: -132.433010 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -36.459 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: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -464.853599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.853599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.210050 (E_RNA) where: Base-Base interactions energy: -345.643 where: short stacking energy: -125.896 Base-Backbone interact. energy: -0.567 local terms energy: -121.999902 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -583.141273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.141273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.426512 (E_RNA) where: Base-Base interactions energy: -416.354 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.001 local terms energy: -167.071548 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -49.096 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: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -574.778765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.778765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063027 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.005 local terms energy: -158.340927 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -575.533005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.533005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.155045 (E_RNA) where: Base-Base interactions energy: -414.006 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.004 local terms energy: -162.370714 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -570.399781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.708417 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.005 local terms energy: -165.296082 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -559.988736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.988736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.528165 (E_RNA) where: Base-Base interactions energy: -409.659 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.558 local terms energy: -150.311255 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.315 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: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -548.565128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.565128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.003148 (E_RNA) where: Base-Base interactions energy: -402.044 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.010 local terms energy: -146.949569 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -528.964232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.964232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.711151 (E_RNA) where: Base-Base interactions energy: -383.082 where: short stacking energy: -140.328 Base-Backbone interact. energy: -0.002 local terms energy: -146.627255 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -495.387353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.387353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.702564 (E_RNA) where: Base-Base interactions energy: -362.438 where: short stacking energy: -126.005 Base-Backbone interact. energy: 0.232 local terms energy: -134.496278 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -40.073 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: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -484.589160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.589160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.719042 (E_RNA) where: Base-Base interactions energy: -366.208 where: short stacking energy: -131.418 Base-Backbone interact. energy: 4.605 local terms energy: -128.115941 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -460.237090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.237090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.719713 (E_RNA) where: Base-Base interactions energy: -334.568 where: short stacking energy: -120.465 Base-Backbone interact. energy: -0.277 local terms energy: -128.874004 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -584.515548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.515548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.895700 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.001 local terms energy: -167.501969 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -576.868030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.868030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.083647 (E_RNA) where: Base-Base interactions energy: -418.617 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.212 local terms energy: -158.254646 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -576.579456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.579456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761496 (E_RNA) where: Base-Base interactions energy: -413.885 where: short stacking energy: -156.389 Base-Backbone interact. energy: -0.163 local terms energy: -162.713764 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -569.828391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.828391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.100316 (E_RNA) where: Base-Base interactions energy: -409.331 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.413 local terms energy: -160.796843 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -556.412915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.412915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.789191 (E_RNA) where: Base-Base interactions energy: -405.450 where: short stacking energy: -158.021 Base-Backbone interact. energy: -1.151 local terms energy: -150.188616 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -559.041363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.041363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.277808 (E_RNA) where: Base-Base interactions energy: -406.997 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.074 local terms energy: -152.207183 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -532.831332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.831332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.818475 (E_RNA) where: Base-Base interactions energy: -398.116 where: short stacking energy: -153.046 Base-Backbone interact. energy: -1.512 local terms energy: -134.189862 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -489.955211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.955211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.660637 (E_RNA) where: Base-Base interactions energy: -358.442 where: short stacking energy: -131.326 Base-Backbone interact. energy: 0.177 local terms energy: -132.395606 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -492.934949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.934949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.829485 (E_RNA) where: Base-Base interactions energy: -367.226 where: short stacking energy: -136.102 Base-Backbone interact. energy: -1.329 local terms energy: -128.273737 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -452.212960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.212960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.841891 (E_RNA) where: Base-Base interactions energy: -332.458 where: short stacking energy: -117.558 Base-Backbone interact. energy: -0.763 local terms energy: -122.621111 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -578.950692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.950692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.171778 (E_RNA) where: Base-Base interactions energy: -430.123 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.010 local terms energy: -149.786661 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -583.766397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.133191 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.001 local terms energy: -159.668559 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -49.337 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: 383 Temperature: 1.000000 Total energy: -575.830343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.830343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.764073 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.079 local terms energy: -165.738072 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -576.538793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.538793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784901 (E_RNA) where: Base-Base interactions energy: -409.186 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.002 local terms energy: -167.870594 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -578.054570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.054570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.389679 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.001 local terms energy: -153.501667 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -554.106981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.106981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.017050 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.123 local terms energy: -154.507882 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -552.246860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.246860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.551853 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -151.804 Base-Backbone interact. energy: -0.002 local terms energy: -158.387712 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -503.054051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.054051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.076194 (E_RNA) where: Base-Base interactions energy: -359.046 where: short stacking energy: -135.008 Base-Backbone interact. energy: -1.449 local terms energy: -144.580803 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -36.375 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: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -472.162922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.162922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.957960 (E_RNA) where: Base-Base interactions energy: -350.328 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.444 local terms energy: -122.185692 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -473.236248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.236248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.150630 (E_RNA) where: Base-Base interactions energy: -353.444 where: short stacking energy: -127.688 Base-Backbone interact. energy: -0.082 local terms energy: -125.624724 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -584.778109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.778109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.050123 (E_RNA) where: Base-Base interactions energy: -432.630 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.786 local terms energy: -151.634184 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -585.303906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.303906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.983326 (E_RNA) where: Base-Base interactions energy: -416.861 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.001 local terms energy: -169.121389 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -567.389027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858263 (E_RNA) where: Base-Base interactions energy: -414.213 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.177 local terms energy: -153.807509 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.469 (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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -568.412836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.412836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.831784 (E_RNA) where: Base-Base interactions energy: -412.252 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.295 local terms energy: -156.284731 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -49.649 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: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -558.891572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.891572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.341700 (E_RNA) where: Base-Base interactions energy: -407.859 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.006 local terms energy: -151.760853 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -550.946681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.946681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.389603 (E_RNA) where: Base-Base interactions energy: -401.666 where: short stacking energy: -154.230 Base-Backbone interact. energy: -0.321 local terms energy: -149.402051 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -46.850 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: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -537.337630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.337630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.608806 (E_RNA) where: Base-Base interactions energy: -391.683 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.006 local terms energy: -146.567154 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -479.369452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.369452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.660678 (E_RNA) where: Base-Base interactions energy: -366.276 where: short stacking energy: -127.783 Base-Backbone interact. energy: -0.313 local terms energy: -118.071626 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -473.133722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.133722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.705503 (E_RNA) where: Base-Base interactions energy: -355.891 where: short stacking energy: -134.108 Base-Backbone interact. energy: 0.705 local terms energy: -121.519484 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -38.646 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -460.872960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.872960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.191752 (E_RNA) where: Base-Base interactions energy: -335.678 where: short stacking energy: -122.147 Base-Backbone interact. energy: -1.259 local terms energy: -125.254539 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -586.227667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.227667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333970 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.001 local terms energy: -159.957099 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -589.229168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.229168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.330705 (E_RNA) where: Base-Base interactions energy: -417.770 where: short stacking energy: -160.133 Base-Backbone interact. energy: 0.047 local terms energy: -171.607692 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -53.136 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: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -576.788052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.788052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.931223 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.002 local terms energy: -161.998233 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -567.373238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.373238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.207882 (E_RNA) where: Base-Base interactions energy: -405.843 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.002 local terms energy: -162.363535 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -47.855 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -556.562187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.562187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.901144 (E_RNA) where: Base-Base interactions energy: -405.570 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.001 local terms energy: -151.330228 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -548.795049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.795049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.624320 (E_RNA) where: Base-Base interactions energy: -401.978 where: short stacking energy: -156.104 Base-Backbone interact. energy: 0.183 local terms energy: -148.116166 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -530.493759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.493759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.037590 (E_RNA) where: Base-Base interactions energy: -384.876 where: short stacking energy: -143.458 Base-Backbone interact. energy: -0.008 local terms energy: -146.282758 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -489.430278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.430278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.782463 (E_RNA) where: Base-Base interactions energy: -367.274 where: short stacking energy: -132.416 Base-Backbone interact. energy: 0.507 local terms energy: -123.015186 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -482.827020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.827020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.880849 (E_RNA) where: Base-Base interactions energy: -360.512 where: short stacking energy: -129.493 Base-Backbone interact. energy: -0.216 local terms energy: -123.153591 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -40.666 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: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -453.828500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.828500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.674441 (E_RNA) where: Base-Base interactions energy: -333.512 where: short stacking energy: -120.201 Base-Backbone interact. energy: -1.604 local terms energy: -123.558137 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -35.827 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: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -580.232947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.365349 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.001 local terms energy: -152.754632 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -580.979805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.979805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.196960 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.002 local terms energy: -166.631168 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -51.353 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -574.828983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.828983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.868991 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.002 local terms energy: -165.030508 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -566.811398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.811398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.058787 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.001 local terms energy: -157.454894 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -566.062846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.062846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.581509 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.002 local terms energy: -162.750595 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.037 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: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -557.371225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.700886 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.005 local terms energy: -147.365325 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -539.790427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.790427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.920128 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -153.837 Base-Backbone interact. energy: -0.011 local terms energy: -141.379983 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -47.931 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: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -495.540405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.540405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.105968 (E_RNA) where: Base-Base interactions energy: -366.068 where: short stacking energy: -138.112 Base-Backbone interact. energy: -3.256 local terms energy: -127.781621 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -37.584 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: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -484.780832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.780832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.111836 (E_RNA) where: Base-Base interactions energy: -359.171 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.712 local terms energy: -128.228916 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -38.103 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: 386 Temperature: 1.350000 Total energy: -473.771535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.771535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.797202 (E_RNA) where: Base-Base interactions energy: -340.279 where: short stacking energy: -129.153 Base-Backbone interact. energy: -1.599 local terms energy: -135.919062 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -581.013794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.013794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.213310 (E_RNA) where: Base-Base interactions energy: -411.937 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.001 local terms energy: -169.345152 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -582.251258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.251258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.627198 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.043 local terms energy: -161.804274 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -52.670 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -576.322015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.322015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.514406 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.003 local terms energy: -157.882408 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -576.726178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.726178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.151162 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.001 local terms energy: -160.513391 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -562.454753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.454753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.282275 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.439 local terms energy: -159.715095 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -550.097677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.097677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.841799 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -154.128 Base-Backbone interact. energy: -0.001 local terms energy: -145.492766 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -539.604681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.604681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.145564 (E_RNA) where: Base-Base interactions energy: -391.511 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.328 local terms energy: -148.306311 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -47.620 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -510.545078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.545078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.943863 (E_RNA) where: Base-Base interactions energy: -377.932 where: short stacking energy: -132.445 Base-Backbone interact. energy: -0.582 local terms energy: -132.429565 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -40.665 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -485.454473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.454473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.047420 (E_RNA) where: Base-Base interactions energy: -375.986 where: short stacking energy: -126.758 Base-Backbone interact. energy: 3.857 local terms energy: -115.918279 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -472.076083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.076083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.347996 (E_RNA) where: Base-Base interactions energy: -338.501 where: short stacking energy: -122.638 Base-Backbone interact. energy: -0.537 local terms energy: -138.310455 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -584.215173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.215173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.467347 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.043 local terms energy: -166.186277 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -577.112959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.112959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.305800 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.002 local terms energy: -163.356964 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -47.397 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: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -563.158995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.158995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.362578 (E_RNA) where: Base-Base interactions energy: -416.971 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.006 local terms energy: -146.385640 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -559.638804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.638804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.581589 (E_RNA) where: Base-Base interactions energy: -415.492 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.004 local terms energy: -145.085105 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -47.909 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: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -559.305086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.305086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.373003 (E_RNA) where: Base-Base interactions energy: -407.701 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.001 local terms energy: -151.670833 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -550.329659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.329659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.576428 (E_RNA) where: Base-Base interactions energy: -405.534 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.005 local terms energy: -145.037673 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -47.453 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -501.181664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.181664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.395768 (E_RNA) where: Base-Base interactions energy: -364.147 where: short stacking energy: -126.458 Base-Backbone interact. energy: -1.006 local terms energy: -137.243466 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -535.779997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.779997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.122813 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -147.792 Base-Backbone interact. energy: -0.053 local terms energy: -141.074590 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -480.562874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.562874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.216897 (E_RNA) where: Base-Base interactions energy: -353.263 where: short stacking energy: -130.103 Base-Backbone interact. energy: -0.268 local terms energy: -129.686508 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -457.809208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.809208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.548911 (E_RNA) where: Base-Base interactions energy: -343.419 where: short stacking energy: -128.909 Base-Backbone interact. energy: -0.038 local terms energy: -120.091865 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 5.740 (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: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -585.288436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.288436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.546611 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -162.432 Base-Backbone interact. energy: 0.213 local terms energy: -163.417778 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -579.899402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.899402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.076322 (E_RNA) where: Base-Base interactions energy: -419.352 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.041 local terms energy: -161.378415 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -562.164230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.164230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.699690 (E_RNA) where: Base-Base interactions energy: -398.083 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.317 local terms energy: -164.300173 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.711 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: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -561.474626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.474626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.175018 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.002 local terms energy: -154.788073 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -554.161419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.161419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772470 (E_RNA) where: Base-Base interactions energy: -404.118 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.017 local terms energy: -150.637378 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -492.123040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.123040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.418801 (E_RNA) where: Base-Base interactions energy: -359.950 where: short stacking energy: -135.077 Base-Backbone interact. energy: 0.262 local terms energy: -133.730819 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -40.692 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: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -538.865037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.865037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.299492 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.019 local terms energy: -135.064112 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -551.103524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.103524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.757332 (E_RNA) where: Base-Base interactions energy: -391.240 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.240 local terms energy: -160.277167 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -48.580 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: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -474.113038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.113038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.283882 (E_RNA) where: Base-Base interactions energy: -357.494 where: short stacking energy: -131.946 Base-Backbone interact. energy: -0.466 local terms energy: -119.323452 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -37.098 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -467.916397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.916397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.535138 (E_RNA) where: Base-Base interactions energy: -339.192 where: short stacking energy: -112.004 Base-Backbone interact. energy: -0.547 local terms energy: -128.796118 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -583.921021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.921021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.170617 (E_RNA) where: Base-Base interactions energy: -418.333 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.003 local terms energy: -165.834621 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -50.475 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: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -560.474038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.474038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.889655 (E_RNA) where: Base-Base interactions energy: -400.325 where: short stacking energy: -153.001 Base-Backbone interact. energy: -0.002 local terms energy: -162.468024 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -573.464583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.464583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.605567 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.004 local terms energy: -159.843940 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -563.110597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.110597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.133952 (E_RNA) where: Base-Base interactions energy: -413.852 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.002 local terms energy: -149.279357 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -48.321 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: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -561.594922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.072188 (E_RNA) where: Base-Base interactions energy: -407.674 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.001 local terms energy: -154.397159 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -488.669021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.669021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.300708 (E_RNA) where: Base-Base interactions energy: -362.649 where: short stacking energy: -130.989 Base-Backbone interact. energy: -0.386 local terms energy: -131.265621 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -544.459502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.459502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.920377 (E_RNA) where: Base-Base interactions energy: -400.260 where: short stacking energy: -148.712 Base-Backbone interact. energy: 4.429 local terms energy: -149.878492 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -536.944736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.944736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.903708 (E_RNA) where: Base-Base interactions energy: -395.282 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.005 local terms energy: -142.616621 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -470.033527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.033527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.107838 (E_RNA) where: Base-Base interactions energy: -350.739 where: short stacking energy: -122.405 Base-Backbone interact. energy: 0.333 local terms energy: -120.701981 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -30.402 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: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -470.366073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.366073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.388709 (E_RNA) where: Base-Base interactions energy: -355.776 where: short stacking energy: -122.567 Base-Backbone interact. energy: 0.586 local terms energy: -123.034165 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -584.707941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.707941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.095422 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.000 local terms energy: -164.284023 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -51.375 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: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -561.497211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.127533 (E_RNA) where: Base-Base interactions energy: -409.827 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.002 local terms energy: -152.855441 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -571.465439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.465439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.083642 (E_RNA) where: Base-Base interactions energy: -403.870 where: short stacking energy: -153.255 Base-Backbone interact. energy: -0.001 local terms energy: -168.275350 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -560.171606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651749 (E_RNA) where: Base-Base interactions energy: -402.989 where: short stacking energy: -154.326 Base-Backbone interact. energy: -0.005 local terms energy: -157.657228 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -51.095 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: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -557.354438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.354438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.793991 (E_RNA) where: Base-Base interactions energy: -404.538 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.018 local terms energy: -153.237936 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.780 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: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -556.141026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.141026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.353605 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -155.650 Base-Backbone interact. energy: 1.424 local terms energy: -145.698161 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -478.545465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.545465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.726893 (E_RNA) where: Base-Base interactions energy: -355.617 where: short stacking energy: -130.337 Base-Backbone interact. energy: 1.801 local terms energy: -130.910953 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -38.571 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -525.904333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.904333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.421862 (E_RNA) where: Base-Base interactions energy: -392.425 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.433 local terms energy: -135.258120 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -462.994643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.994643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.424906 (E_RNA) where: Base-Base interactions energy: -336.565 where: short stacking energy: -124.507 Base-Backbone interact. energy: -1.061 local terms energy: -127.798769 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -485.660974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.660974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.959106 (E_RNA) where: Base-Base interactions energy: -367.674 where: short stacking energy: -134.047 Base-Backbone interact. energy: 0.842 local terms energy: -120.179423 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -576.908939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.908939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.238443 (E_RNA) where: Base-Base interactions energy: -423.660 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.060 local terms energy: -153.518049 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -51.420 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: 392 Temperature: 0.950000 Total energy: -584.044054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.044054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.473633 (E_RNA) where: Base-Base interactions energy: -420.264 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.042 local terms energy: -164.168091 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -568.975817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.975817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.139032 (E_RNA) where: Base-Base interactions energy: -418.599 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.336 local terms energy: -150.204264 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -563.579807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.579807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.278171 (E_RNA) where: Base-Base interactions energy: -411.263 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.017 local terms energy: -153.147090 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -557.554590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.554590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.016420 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.004 local terms energy: -153.616420 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -48.331 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: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -561.271619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.822107 (E_RNA) where: Base-Base interactions energy: -403.614 where: short stacking energy: -154.907 Base-Backbone interact. energy: -0.001 local terms energy: -158.207148 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -547.272862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.272862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.447440 (E_RNA) where: Base-Base interactions energy: -407.230 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.001 local terms energy: -140.240318 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -495.084666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.084666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.116240 (E_RNA) where: Base-Base interactions energy: -364.675 where: short stacking energy: -130.679 Base-Backbone interact. energy: 0.925 local terms energy: -132.366838 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -498.126040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.126040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.136234 (E_RNA) where: Base-Base interactions energy: -365.392 where: short stacking energy: -132.348 Base-Backbone interact. energy: -0.851 local terms energy: -134.892989 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -462.942228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.942228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.172013 (E_RNA) where: Base-Base interactions energy: -347.444 where: short stacking energy: -127.861 Base-Backbone interact. energy: 1.049 local terms energy: -120.776858 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -574.213357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.213357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.493204 (E_RNA) where: Base-Base interactions energy: -419.431 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.002 local terms energy: -155.059692 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -48.676 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -565.111819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040089 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.003 local terms energy: -148.496786 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -571.399506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.399506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.005927 (E_RNA) where: Base-Base interactions energy: -411.503 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.003 local terms energy: -160.500152 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -567.877505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.877505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.336029 (E_RNA) where: Base-Base interactions energy: -408.734 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.001 local terms energy: -159.920214 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -53.635 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -566.854013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.854013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.667547 (E_RNA) where: Base-Base interactions energy: -399.522 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.005 local terms energy: -168.878946 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -550.328338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.328338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.656957 (E_RNA) where: Base-Base interactions energy: -405.589 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.011 local terms energy: -145.056749 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -49.332 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: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -548.218363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.218363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.639472 (E_RNA) where: Base-Base interactions energy: -410.376 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.167 local terms energy: -138.096263 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -506.566436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.566436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.534181 (E_RNA) where: Base-Base interactions energy: -364.658 where: short stacking energy: -135.841 Base-Backbone interact. energy: -0.042 local terms energy: -142.833487 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -41.306 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -507.039386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.039386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.621395 (E_RNA) where: Base-Base interactions energy: -382.940 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.995 local terms energy: -123.686337 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -39.753 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -464.877394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.877394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.306538 (E_RNA) where: Base-Base interactions energy: -353.277 where: short stacking energy: -129.713 Base-Backbone interact. energy: 0.880 local terms energy: -114.909428 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -587.310959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.310959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.522928 (E_RNA) where: Base-Base interactions energy: -421.964 where: short stacking energy: -155.238 Base-Backbone interact. energy: 0.920 local terms energy: -166.479622 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -568.994212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.994212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.258020 (E_RNA) where: Base-Base interactions energy: -415.501 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.007 local terms energy: -153.750409 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -51.797 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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -568.534023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.534023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.760053 (E_RNA) where: Base-Base interactions energy: -413.830 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.006 local terms energy: -154.924075 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -565.387170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.387170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.863509 (E_RNA) where: Base-Base interactions energy: -408.236 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.005 local terms energy: -157.622408 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -50.967 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: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -559.514212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.514212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.996814 (E_RNA) where: Base-Base interactions energy: -400.818 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.007 local terms energy: -159.172460 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -543.111458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.111458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.367379 (E_RNA) where: Base-Base interactions energy: -398.791 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.004 local terms energy: -144.808597 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -494.175200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.175200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.501362 (E_RNA) where: Base-Base interactions energy: -362.664 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.992 local terms energy: -131.845219 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -41.985 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: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -555.026055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.026055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.167548 (E_RNA) where: Base-Base interactions energy: -394.628 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.242 local terms energy: -160.297352 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -477.151152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.151152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.986039 (E_RNA) where: Base-Base interactions energy: -346.783 where: short stacking energy: -125.805 Base-Backbone interact. energy: -1.602 local terms energy: -132.600944 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -460.866167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.866167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.509247 (E_RNA) where: Base-Base interactions energy: -346.939 where: short stacking energy: -127.035 Base-Backbone interact. energy: -0.213 local terms energy: -117.356920 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -33.618 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: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -598.976656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.366900 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.002 local terms energy: -168.804613 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -577.241933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.241933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.589102 (E_RNA) where: Base-Base interactions energy: -416.630 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.239 local terms energy: -160.720563 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -583.582009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.582009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054372 (E_RNA) where: Base-Base interactions energy: -419.436 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.005 local terms energy: -164.613348 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.827 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: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -561.789788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.789788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.085327 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.003 local terms energy: -151.815867 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -555.428837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.428837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.665705 (E_RNA) where: Base-Base interactions energy: -407.344 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.001 local terms energy: -148.319892 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -538.901785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.901785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.196542 (E_RNA) where: Base-Base interactions energy: -398.612 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.470 local terms energy: -140.113819 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -499.589737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.589737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.022796 (E_RNA) where: Base-Base interactions energy: -372.058 where: short stacking energy: -135.193 Base-Backbone interact. energy: 0.282 local terms energy: -130.255717 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -545.900871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.900871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.034075 (E_RNA) where: Base-Base interactions energy: -387.652 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.001 local terms energy: -159.384589 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -483.056656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.056656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.884353 (E_RNA) where: Base-Base interactions energy: -349.384 where: short stacking energy: -127.192 Base-Backbone interact. energy: -0.617 local terms energy: -137.883762 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -440.280110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.280110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.696471 (E_RNA) where: Base-Base interactions energy: -328.712 where: short stacking energy: -120.162 Base-Backbone interact. energy: -1.455 local terms energy: -113.529607 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -34.764 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: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -590.777551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.777551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.969841 (E_RNA) where: Base-Base interactions energy: -417.651 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.004 local terms energy: -173.314803 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -575.102472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.102472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.579283 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.002 local terms energy: -156.433019 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -50.119 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: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -584.541159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.541159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.929483 (E_RNA) where: Base-Base interactions energy: -420.876 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.240 local terms energy: -163.896981 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -558.673378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.673378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.945453 (E_RNA) where: Base-Base interactions energy: -402.693 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.013 local terms energy: -156.239230 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -46.732 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: 396 Temperature: 1.100000 Total energy: -551.569478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.569478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.923560 (E_RNA) where: Base-Base interactions energy: -402.503 where: short stacking energy: -153.929 Base-Backbone interact. energy: -0.290 local terms energy: -149.130561 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -46.851 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: 396 Temperature: 1.150000 Total energy: -550.715665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.715665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.121908 (E_RNA) where: Base-Base interactions energy: -397.547 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.000 local terms energy: -153.574607 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -51.668 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: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -553.831765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.831765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.372885 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.004 local terms energy: -137.691537 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -49.079 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: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -477.953008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.953008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.917172 (E_RNA) where: Base-Base interactions energy: -348.706 where: short stacking energy: -124.857 Base-Backbone interact. energy: 0.746 local terms energy: -136.522207 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -462.757461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.757461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.866856 (E_RNA) where: Base-Base interactions energy: -338.551 where: short stacking energy: -124.739 Base-Backbone interact. energy: -0.618 local terms energy: -125.697491 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -480.528846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.528846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.656592 (E_RNA) where: Base-Base interactions energy: -355.303 where: short stacking energy: -128.660 Base-Backbone interact. energy: -0.905 local terms energy: -127.448623 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -591.481899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.481899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852865 (E_RNA) where: Base-Base interactions energy: -418.155 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.004 local terms energy: -173.693918 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -585.347941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.347941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.055985 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.035 local terms energy: -158.996925 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -565.134237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.134237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.217102 (E_RNA) where: Base-Base interactions energy: -413.793 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.258 local terms energy: -151.166760 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.139 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -562.804847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.804847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.362204 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.001 local terms energy: -157.726393 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -547.293465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.293465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.367559 (E_RNA) where: Base-Base interactions energy: -408.685 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.004 local terms energy: -138.678845 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -49.747 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: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -556.677737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.677737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.122547 (E_RNA) where: Base-Base interactions energy: -404.301 where: short stacking energy: -151.489 Base-Backbone interact. energy: -0.001 local terms energy: -152.821005 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -546.503451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.503451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.754909 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.007 local terms energy: -144.849411 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -490.504862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.504862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.917310 (E_RNA) where: Base-Base interactions energy: -361.905 where: short stacking energy: -131.842 Base-Backbone interact. energy: 0.704 local terms energy: -131.715799 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -494.656446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.656446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.746530 (E_RNA) where: Base-Base interactions energy: -360.859 where: short stacking energy: -136.452 Base-Backbone interact. energy: -0.354 local terms energy: -139.533687 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 6.090 (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: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -469.387757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.387757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.710236 (E_RNA) where: Base-Base interactions energy: -348.378 where: short stacking energy: -131.145 Base-Backbone interact. energy: -1.194 local terms energy: -121.139023 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -39.564 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: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -590.482769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.482769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.822942 (E_RNA) where: Base-Base interactions energy: -420.876 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.000 local terms energy: -169.946513 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -52.126 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: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -572.755004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.978550 (E_RNA) where: Base-Base interactions energy: -419.304 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.042 local terms energy: -153.632340 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.563 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -576.846092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.846092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.971824 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.002 local terms energy: -155.582824 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -553.576860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.576860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.664600 (E_RNA) where: Base-Base interactions energy: -414.486 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.002 local terms energy: -139.177048 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -562.216102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.216102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.601138 (E_RNA) where: Base-Base interactions energy: -412.345 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.003 local terms energy: -152.004699 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -553.773431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111136 (E_RNA) where: Base-Base interactions energy: -411.605 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.005 local terms energy: -142.501524 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -548.638897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.638897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.545103 (E_RNA) where: Base-Base interactions energy: -398.444 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.122 local terms energy: -150.978557 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -493.168248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.168248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.658874 (E_RNA) where: Base-Base interactions energy: -362.703 where: short stacking energy: -128.431 Base-Backbone interact. energy: -0.456 local terms energy: -130.915446 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -475.426682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.426682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.146838 (E_RNA) where: Base-Base interactions energy: -350.087 where: short stacking energy: -129.007 Base-Backbone interact. energy: 0.723 local terms energy: -130.783301 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -467.079828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.079828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.033377 (E_RNA) where: Base-Base interactions energy: -349.631 where: short stacking energy: -131.127 Base-Backbone interact. energy: -0.457 local terms energy: -118.945056 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -576.022323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.022323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.321809 (E_RNA) where: Base-Base interactions energy: -416.240 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.019 local terms energy: -160.062934 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.214 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: 399 Temperature: 0.950000 Total energy: -579.438044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.569378 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.002 local terms energy: -158.443367 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -47.939 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: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -571.516360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.605365 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.002 local terms energy: -161.621833 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -564.030224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.030224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.356165 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.002 local terms energy: -151.321648 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -552.340482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.340482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.498596 (E_RNA) where: Base-Base interactions energy: -398.171 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.001 local terms energy: -154.326675 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -549.073534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.073534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.674126 (E_RNA) where: Base-Base interactions energy: -399.642 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.002 local terms energy: -150.029625 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -51.312 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: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -530.420064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.420064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.931545 (E_RNA) where: Base-Base interactions energy: -400.789 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.111 local terms energy: -130.031694 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -47.164 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: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -471.597228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.597228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.479947 (E_RNA) where: Base-Base interactions energy: -350.586 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.616 local terms energy: -125.278211 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -500.760314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.760314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.883001 (E_RNA) where: Base-Base interactions energy: -372.357 where: short stacking energy: -136.820 Base-Backbone interact. energy: -0.375 local terms energy: -129.150185 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -40.875 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: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -454.782551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.782551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.078477 (E_RNA) where: Base-Base interactions energy: -324.458 where: short stacking energy: -119.735 Base-Backbone interact. energy: -1.004 local terms energy: -133.617019 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 4.296 (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: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -575.538553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903342 (E_RNA) where: Base-Base interactions energy: -418.217 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.003 local terms energy: -157.683545 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -579.291194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.291194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.438634 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.122 local terms energy: -159.732319 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -581.966060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.966060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.101290 (E_RNA) where: Base-Base interactions energy: -428.200 where: short stacking energy: -163.838 Base-Backbone interact. energy: 2.065 local terms energy: -155.966391 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -51.049 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -570.183704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.183704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.629311 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.242 local terms energy: -155.155116 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -552.132260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.132260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.479507 (E_RNA) where: Base-Base interactions energy: -403.545 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.006 local terms energy: -148.928553 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -51.351 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -547.602329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.325696 (E_RNA) where: Base-Base interactions energy: -394.330 where: short stacking energy: -148.361 Base-Backbone interact. energy: -0.164 local terms energy: -153.831664 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -51.619 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: 400 Temperature: 1.200000 Total energy: -501.552855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.552855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.910830 (E_RNA) where: Base-Base interactions energy: -363.960 where: short stacking energy: -132.378 Base-Backbone interact. energy: 0.672 local terms energy: -142.623240 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -528.052597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.052597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.581673 (E_RNA) where: Base-Base interactions energy: -395.526 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.050 local terms energy: -133.005005 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -46.795 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: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -489.233512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.233512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.528060 (E_RNA) where: Base-Base interactions energy: -353.977 where: short stacking energy: -132.034 Base-Backbone interact. energy: -0.849 local terms energy: -139.702281 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -472.890342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.890342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.631697 (E_RNA) where: Base-Base interactions energy: -357.375 where: short stacking energy: -128.619 Base-Backbone interact. energy: 2.962 local terms energy: -122.308172 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -584.310415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.310415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.540403 (E_RNA) where: Base-Base interactions energy: -423.039 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.003 local terms energy: -161.497735 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -49.643 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -595.817815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.817815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.124994 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.003 local terms energy: -170.398661 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -49.907 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -568.455922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.455922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.837654 (E_RNA) where: Base-Base interactions energy: -417.950 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.001 local terms energy: -150.886505 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -562.208342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.208342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.497642 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.038 local terms energy: -153.712095 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -47.505 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: 401 Temperature: 1.100000 Total energy: -557.663530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.663530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.329562 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.001 local terms energy: -153.614749 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -51.839 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: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -549.392273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.392273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.032920 (E_RNA) where: Base-Base interactions energy: -405.667 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.001 local terms energy: -144.365195 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -47.897 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: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -500.619517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.619517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.733925 (E_RNA) where: Base-Base interactions energy: -364.399 where: short stacking energy: -132.868 Base-Backbone interact. energy: -0.460 local terms energy: -136.874888 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -534.561412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.561412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.345499 (E_RNA) where: Base-Base interactions energy: -400.418 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.493 local terms energy: -134.434259 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -487.368340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.368340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.794890 (E_RNA) where: Base-Base interactions energy: -359.164 where: short stacking energy: -126.993 Base-Backbone interact. energy: 0.035 local terms energy: -129.665736 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -449.561932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.561932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.548588 (E_RNA) where: Base-Base interactions energy: -336.076 where: short stacking energy: -120.671 Base-Backbone interact. energy: 1.604 local terms energy: -119.077034 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -580.562987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.562987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.826963 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.005 local terms energy: -158.780212 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -577.399470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.399470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.694361 (E_RNA) where: Base-Base interactions energy: -421.479 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.001 local terms energy: -156.213571 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.716 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: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -566.403818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.403818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.830197 (E_RNA) where: Base-Base interactions energy: -413.400 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.001 local terms energy: -153.428853 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -565.276120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.276120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.967589 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.005 local terms energy: -162.941364 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -48.631 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: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -544.592551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.592551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.202046 (E_RNA) where: Base-Base interactions energy: -415.071 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.008 local terms energy: -130.122578 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -46.761 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: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -547.853695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.853695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.240720 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -148.417 Base-Backbone interact. energy: -0.001 local terms energy: -144.709156 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -49.785 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: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -526.205671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.205671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.803213 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.009 local terms energy: -130.339813 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -44.777 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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -496.728378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.728378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.961377 (E_RNA) where: Base-Base interactions energy: -366.337 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.612 local terms energy: -131.012486 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -495.898814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.898814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.685333 (E_RNA) where: Base-Base interactions energy: -372.673 where: short stacking energy: -134.672 Base-Backbone interact. energy: 2.894 local terms energy: -126.906210 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -37.080 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -481.471528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.471528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.715245 (E_RNA) where: Base-Base interactions energy: -355.716 where: short stacking energy: -126.215 Base-Backbone interact. energy: -1.692 local terms energy: -127.307648 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -587.941848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.941848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.199749 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.041 local terms energy: -159.875264 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -576.279774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.279774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783031 (E_RNA) where: Base-Base interactions energy: -413.687 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.002 local terms energy: -163.093777 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -567.753950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.753950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.108522 (E_RNA) where: Base-Base interactions energy: -413.613 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.129 local terms energy: -154.366202 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -565.757570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.757570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.069815 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.001 local terms energy: -150.219781 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -552.462699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.462699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.817701 (E_RNA) where: Base-Base interactions energy: -408.606 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.175 local terms energy: -144.036903 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -544.339701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.339701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.657634 (E_RNA) where: Base-Base interactions energy: -397.365 where: short stacking energy: -148.874 Base-Backbone interact. energy: -0.013 local terms energy: -147.278971 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -45.099 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: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -550.692564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.692564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.997491 (E_RNA) where: Base-Base interactions energy: -403.314 where: short stacking energy: -148.071 Base-Backbone interact. energy: -0.006 local terms energy: -147.677116 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -494.458515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.458515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.977858 (E_RNA) where: Base-Base interactions energy: -370.479 where: short stacking energy: -136.043 Base-Backbone interact. energy: -0.469 local terms energy: -129.677249 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -480.139166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.139166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.305329 (E_RNA) where: Base-Base interactions energy: -358.531 where: short stacking energy: -130.547 Base-Backbone interact. energy: 2.218 local terms energy: -124.991681 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -38.235 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: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -492.538106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.538106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.539395 (E_RNA) where: Base-Base interactions energy: -382.564 where: short stacking energy: -136.263 Base-Backbone interact. energy: -0.495 local terms energy: -113.506882 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -588.340471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.340471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515641 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.574 local terms energy: -158.170827 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -572.602484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.602484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.831514 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.027 local terms energy: -150.982679 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -575.610417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969306 (E_RNA) where: Base-Base interactions energy: -413.003 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.000 local terms energy: -162.966320 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -50.017 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: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -562.260132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.260132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.517777 (E_RNA) where: Base-Base interactions energy: -408.510 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.055 local terms energy: -153.953198 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -559.791378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.791378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090488 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.043 local terms energy: -152.226392 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -48.483 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: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -558.999874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.999874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.799713 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.291 local terms energy: -151.171063 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -49.571 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: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -501.550172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.550172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.218033 (E_RNA) where: Base-Base interactions energy: -375.258 where: short stacking energy: -136.295 Base-Backbone interact. energy: 0.675 local terms energy: -128.636500 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -550.690558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.690558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.497222 (E_RNA) where: Base-Base interactions energy: -391.765 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.009 local terms energy: -159.722857 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -47.859 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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -470.785124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.785124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.782857 (E_RNA) where: Base-Base interactions energy: -360.115 where: short stacking energy: -128.763 Base-Backbone interact. energy: -0.599 local terms energy: -111.068666 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -472.220340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.220340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.146449 (E_RNA) where: Base-Base interactions energy: -336.519 where: short stacking energy: -125.777 Base-Backbone interact. energy: 2.218 local terms energy: -139.845551 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -590.204709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.204709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.445369 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.002 local terms energy: -165.568851 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -579.259908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.259908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.532876 (E_RNA) where: Base-Base interactions energy: -418.993 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.001 local terms energy: -160.538301 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -575.094834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.094834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.121677 (E_RNA) where: Base-Base interactions energy: -421.105 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.003 local terms energy: -154.012781 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -565.176591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.176591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.578680 (E_RNA) where: Base-Base interactions energy: -417.163 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.125 local terms energy: -148.290296 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.228 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: 405 Temperature: 1.100000 Total energy: -563.646436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.646436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.841082 (E_RNA) where: Base-Base interactions energy: -404.623 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.577 local terms energy: -158.641165 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.304 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: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -549.643363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.643363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.246100 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.001 local terms energy: -146.856204 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -506.983088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.983088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.115247 (E_RNA) where: Base-Base interactions energy: -369.761 where: short stacking energy: -137.263 Base-Backbone interact. energy: -1.249 local terms energy: -141.105374 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -535.475346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.475346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.996644 (E_RNA) where: Base-Base interactions energy: -405.681 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.004 local terms energy: -130.312105 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -48.589 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: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -486.555478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.555478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.875893 (E_RNA) where: Base-Base interactions energy: -360.973 where: short stacking energy: -133.861 Base-Backbone interact. energy: -0.081 local terms energy: -127.604433 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -475.293122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.293122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.114970 (E_RNA) where: Base-Base interactions energy: -345.872 where: short stacking energy: -127.280 Base-Backbone interact. energy: -0.059 local terms energy: -133.184060 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -583.850962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.850962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.207295 (E_RNA) where: Base-Base interactions energy: -415.091 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.041 local terms energy: -169.074433 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -581.980358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.980358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.236431 (E_RNA) where: Base-Base interactions energy: -413.926 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.000 local terms energy: -168.310555 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -568.438691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.438691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889539 (E_RNA) where: Base-Base interactions energy: -414.069 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.003 local terms energy: -154.817339 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -556.090359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.090359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.344142 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.130 local terms energy: -155.221924 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -564.353243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299436 (E_RNA) where: Base-Base interactions energy: -408.511 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.001 local terms energy: -156.787281 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.210 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: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -558.191770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.780823 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.641 local terms energy: -149.531590 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -542.682486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.682486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.391155 (E_RNA) where: Base-Base interactions energy: -400.340 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.159 local terms energy: -142.892196 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -489.986310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.986310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.264986 (E_RNA) where: Base-Base interactions energy: -365.368 where: short stacking energy: -140.287 Base-Backbone interact. energy: 1.935 local terms energy: -129.975204 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -470.407874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.407874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.538634 (E_RNA) where: Base-Base interactions energy: -359.065 where: short stacking energy: -131.294 Base-Backbone interact. energy: 1.078 local terms energy: -117.551153 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -485.045871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.045871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.344787 (E_RNA) where: Base-Base interactions energy: -356.144 where: short stacking energy: -130.098 Base-Backbone interact. energy: -0.247 local terms energy: -129.953269 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -580.960962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.960962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.220673 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.000 local terms energy: -163.118488 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -49.973 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: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -581.485664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.485664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614605 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.165 local terms energy: -162.449833 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.875 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -571.200531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.200531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.795908 (E_RNA) where: Base-Base interactions energy: -417.406 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.003 local terms energy: -154.387270 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.080 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: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -566.891449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.891449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.318152 (E_RNA) where: Base-Base interactions energy: -416.340 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.001 local terms energy: -150.977422 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -556.910771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.910771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.676222 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.027 local terms energy: -156.037101 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -545.516724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.516724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.715260 (E_RNA) where: Base-Base interactions energy: -397.819 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.010 local terms energy: -147.885619 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -552.460838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.847478 (E_RNA) where: Base-Base interactions energy: -401.994 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.001 local terms energy: -150.852066 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -48.897 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: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -490.140974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.140974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.690338 (E_RNA) where: Base-Base interactions energy: -371.353 where: short stacking energy: -133.627 Base-Backbone interact. energy: 0.526 local terms energy: -121.076029 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -471.172721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.172721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.073064 (E_RNA) where: Base-Base interactions energy: -355.271 where: short stacking energy: -135.022 Base-Backbone interact. energy: 0.925 local terms energy: -118.726748 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -458.682095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.682095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.078252 (E_RNA) where: Base-Base interactions energy: -335.546 where: short stacking energy: -118.232 Base-Backbone interact. energy: 0.687 local terms energy: -127.511957 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -580.822237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.822237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.936433 (E_RNA) where: Base-Base interactions energy: -425.570 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.004 local terms energy: -155.362512 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -49.446 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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -584.688091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.688091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.089369 (E_RNA) where: Base-Base interactions energy: -426.000 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.000 local terms energy: -159.089150 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -50.253 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: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -569.556631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.556631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.775679 (E_RNA) where: Base-Base interactions energy: -417.871 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.001 local terms energy: -151.904046 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -49.381 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: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -568.639460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.060810 (E_RNA) where: Base-Base interactions energy: -411.760 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.003 local terms energy: -157.297882 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -50.857 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: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -558.933847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.933847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337042 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.001 local terms energy: -162.275628 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -542.517257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.517257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.311691 (E_RNA) where: Base-Base interactions energy: -397.918 where: short stacking energy: -151.230 Base-Backbone interact. energy: -0.128 local terms energy: -145.265261 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -548.301278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.301278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.547277 (E_RNA) where: Base-Base interactions energy: -404.163 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.004 local terms energy: -144.379891 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -484.711457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.711457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.220780 (E_RNA) where: Base-Base interactions energy: -356.150 where: short stacking energy: -127.717 Base-Backbone interact. energy: -0.983 local terms energy: -137.093239 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -484.368949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.368949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.351987 (E_RNA) where: Base-Base interactions energy: -357.695 where: short stacking energy: -129.849 Base-Backbone interact. energy: 4.168 local terms energy: -131.825095 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -463.883934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.883934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.965080 (E_RNA) where: Base-Base interactions energy: -346.404 where: short stacking energy: -121.679 Base-Backbone interact. energy: 0.117 local terms energy: -118.678615 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -586.730698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.730698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.910323 (E_RNA) where: Base-Base interactions energy: -418.882 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.004 local terms energy: -168.024618 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -53.300 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -577.597905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.597905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.819206 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.002 local terms energy: -157.475287 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -47.837 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: 409 Temperature: 1.000000 Total energy: -578.024980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.249040 (E_RNA) where: Base-Base interactions energy: -416.317 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.041 local terms energy: -161.891072 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.934 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: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -566.453792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.453792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591130 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.002 local terms energy: -145.729838 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.982 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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -548.691555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.691555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.839593 (E_RNA) where: Base-Base interactions energy: -397.279 where: short stacking energy: -143.380 Base-Backbone interact. energy: -0.042 local terms energy: -152.537062 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -577.147328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.147328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568440 (E_RNA) where: Base-Base interactions energy: -413.077 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.015 local terms energy: -164.476171 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -49.454 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: 409 Temperature: 1.200000 Total energy: -540.010037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.010037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.549835 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.224 local terms energy: -144.638282 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -46.495 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: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -479.072722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.072722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.011683 (E_RNA) where: Base-Base interactions energy: -359.356 where: short stacking energy: -130.399 Base-Backbone interact. energy: -0.479 local terms energy: -123.176526 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -36.661 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: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -475.419064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.419064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.874494 (E_RNA) where: Base-Base interactions energy: -367.205 where: short stacking energy: -132.506 Base-Backbone interact. energy: 0.361 local terms energy: -110.030097 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -459.584817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.584817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.908967 (E_RNA) where: Base-Base interactions energy: -343.615 where: short stacking energy: -122.446 Base-Backbone interact. energy: -0.151 local terms energy: -119.142839 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -583.738746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.738746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.951693 (E_RNA) where: Base-Base interactions energy: -422.646 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.002 local terms energy: -161.303701 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -582.734177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.734177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.943864 (E_RNA) where: Base-Base interactions energy: -421.546 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.279 local terms energy: -161.119192 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -49.932 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -569.913646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.294782 (E_RNA) where: Base-Base interactions energy: -412.729 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.001 local terms energy: -157.564892 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -571.060730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.060730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.384054 (E_RNA) where: Base-Base interactions energy: -408.032 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.002 local terms energy: -163.350758 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.589 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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -558.527174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.527174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688713 (E_RNA) where: Base-Base interactions energy: -411.270 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.002 local terms energy: -147.416851 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -550.017508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.017508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.452514 (E_RNA) where: Base-Base interactions energy: -402.545 where: short stacking energy: -151.280 Base-Backbone interact. energy: -0.007 local terms energy: -147.900926 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -542.745900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.745900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.284571 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -154.473 Base-Backbone interact. energy: -0.175 local terms energy: -150.297004 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.472 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: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -491.841308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.841308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.448600 (E_RNA) where: Base-Base interactions energy: -369.212 where: short stacking energy: -136.724 Base-Backbone interact. energy: -0.208 local terms energy: -125.028664 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -499.598631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.598631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.170384 (E_RNA) where: Base-Base interactions energy: -373.480 where: short stacking energy: -132.275 Base-Backbone interact. energy: 0.769 local terms energy: -127.459200 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -34.740 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -431.920204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.920204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.815299 (E_RNA) where: Base-Base interactions energy: -320.605 where: short stacking energy: -108.783 Base-Backbone interact. energy: 0.961 local terms energy: -116.171125 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -576.046293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.046293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.485731 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.157 local terms energy: -156.998273 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.788 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: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -586.465898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.465898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.727438 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.000 local terms energy: -168.540597 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -579.574027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.574027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.789109 (E_RNA) where: Base-Base interactions energy: -419.032 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.282 local terms energy: -161.472622 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -574.491795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.491795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.621440 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.281 local terms energy: -159.658539 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -558.069667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.069667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.068430 (E_RNA) where: Base-Base interactions energy: -399.959 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.005 local terms energy: -159.105034 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -549.647204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.647204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.274786 (E_RNA) where: Base-Base interactions energy: -405.122 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.001 local terms energy: -145.152456 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -540.155837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.155837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.038388 (E_RNA) where: Base-Base interactions energy: -397.022 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.061 local terms energy: -143.955461 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -481.305326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.305326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.617005 (E_RNA) where: Base-Base interactions energy: -355.121 where: short stacking energy: -136.479 Base-Backbone interact. energy: -1.197 local terms energy: -129.299422 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -38.733 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: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -494.867289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.867289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.563782 (E_RNA) where: Base-Base interactions energy: -366.425 where: short stacking energy: -136.316 Base-Backbone interact. energy: -0.482 local terms energy: -128.657031 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -425.836567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.836567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.165905 (E_RNA) where: Base-Base interactions energy: -323.271 where: short stacking energy: -113.691 Base-Backbone interact. energy: 1.416 local terms energy: -108.311032 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -582.489606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.489606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.866165 (E_RNA) where: Base-Base interactions energy: -426.543 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.000 local terms energy: -158.786006 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -576.112485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.112485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.353256 (E_RNA) where: Base-Base interactions energy: -419.911 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.003 local terms energy: -156.439708 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -50.922 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: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -568.203844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.203844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424295 (E_RNA) where: Base-Base interactions energy: -418.414 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.000 local terms energy: -150.198730 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -566.808231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.808231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.086700 (E_RNA) where: Base-Base interactions energy: -405.452 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.042 local terms energy: -161.592686 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.598 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: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -554.877800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.877800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649604 (E_RNA) where: Base-Base interactions energy: -403.814 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.157 local terms energy: -151.677988 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -561.807200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489924 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -151.547 Base-Backbone interact. energy: 0.191 local terms energy: -158.510957 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -549.842007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.355987 (E_RNA) where: Base-Base interactions energy: -407.218 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.025 local terms energy: -143.112687 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -487.985894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.985894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.179009 (E_RNA) where: Base-Base interactions energy: -365.542 where: short stacking energy: -130.755 Base-Backbone interact. energy: 2.911 local terms energy: -130.395287 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -479.171338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.171338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.730725 (E_RNA) where: Base-Base interactions energy: -349.675 where: short stacking energy: -123.165 Base-Backbone interact. energy: -1.169 local terms energy: -131.886623 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -38.599 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: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -397.062184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.062184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.566320 (E_RNA) where: Base-Base interactions energy: -290.702 where: short stacking energy: -102.404 Base-Backbone interact. energy: 0.501 local terms energy: -114.365610 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -589.786963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.679885 (E_RNA) where: Base-Base interactions energy: -423.278 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.001 local terms energy: -167.707187 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -576.983265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.983265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.405425 (E_RNA) where: Base-Base interactions energy: -415.605 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.008 local terms energy: -161.791764 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.601 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: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -570.889292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.889292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.129801 (E_RNA) where: Base-Base interactions energy: -414.657 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.003 local terms energy: -156.470237 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.085 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: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -565.214330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.214330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.816261 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.041 local terms energy: -147.660192 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -559.822141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.822141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.267557 (E_RNA) where: Base-Base interactions energy: -408.683 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.000 local terms energy: -151.584189 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.117 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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -554.160155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.160155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.560330 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -151.726 Base-Backbone interact. energy: -0.006 local terms energy: -152.500591 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -48.502 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: 413 Temperature: 1.200000 Total energy: -540.706860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.706860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.037160 (E_RNA) where: Base-Base interactions energy: -390.738 where: short stacking energy: -142.671 Base-Backbone interact. energy: -0.008 local terms energy: -150.291491 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -47.596 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: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -487.646669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.646669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.453279 (E_RNA) where: Base-Base interactions energy: -361.290 where: short stacking energy: -126.981 Base-Backbone interact. energy: -1.640 local terms energy: -126.522946 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -483.346295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.346295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.830939 (E_RNA) where: Base-Base interactions energy: -353.772 where: short stacking energy: -129.786 Base-Backbone interact. energy: 0.070 local terms energy: -131.128947 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -428.673156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.673156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.868394 (E_RNA) where: Base-Base interactions energy: -318.584 where: short stacking energy: -111.445 Base-Backbone interact. energy: 0.430 local terms energy: -117.714346 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -582.896811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.896811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.973577 (E_RNA) where: Base-Base interactions energy: -424.630 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.003 local terms energy: -158.340311 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -581.380909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.380909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.766007 (E_RNA) where: Base-Base interactions energy: -414.917 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.014 local terms energy: -166.834585 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -52.819 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: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -562.894283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.894283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.198346 (E_RNA) where: Base-Base interactions energy: -411.992 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.042 local terms energy: -151.164157 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -47.982 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: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -561.686901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.686901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.238477 (E_RNA) where: Base-Base interactions energy: -400.296 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.042 local terms energy: -161.900501 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -558.656891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.656891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.110291 (E_RNA) where: Base-Base interactions energy: -400.080 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.035 local terms energy: -158.995098 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -554.685143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.685143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.399227 (E_RNA) where: Base-Base interactions energy: -397.235 where: short stacking energy: -151.614 Base-Backbone interact. energy: -0.045 local terms energy: -158.118537 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -51.608 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: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -535.658898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.658898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.268735 (E_RNA) where: Base-Base interactions energy: -389.006 where: short stacking energy: -152.029 Base-Backbone interact. energy: -0.002 local terms energy: -147.260466 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -488.911389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.911389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.561641 (E_RNA) where: Base-Base interactions energy: -353.169 where: short stacking energy: -132.250 Base-Backbone interact. energy: 0.548 local terms energy: -137.940183 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -38.680 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -483.128925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.128925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.773114 (E_RNA) where: Base-Base interactions energy: -343.657 where: short stacking energy: -127.691 Base-Backbone interact. energy: -0.369 local terms energy: -141.746307 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -416.264226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.264226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.093969 (E_RNA) where: Base-Base interactions energy: -297.866 where: short stacking energy: -106.000 Base-Backbone interact. energy: 0.194 local terms energy: -125.421584 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -584.203447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.370575 (E_RNA) where: Base-Base interactions energy: -420.842 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.001 local terms energy: -163.527826 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -50.979 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: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -585.773920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.773920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.885267 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.002 local terms energy: -167.511377 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -50.114 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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -573.489219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.489219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.842988 (E_RNA) where: Base-Base interactions energy: -417.652 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.002 local terms energy: -156.188327 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -48.790 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: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -562.548784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.548784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.295649 (E_RNA) where: Base-Base interactions energy: -404.773 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.182 local terms energy: -158.340280 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.301 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: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -564.466363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.466363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.900202 (E_RNA) where: Base-Base interactions energy: -408.878 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.002 local terms energy: -156.020745 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -51.656 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: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -556.622632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.622632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.986305 (E_RNA) where: Base-Base interactions energy: -399.739 where: short stacking energy: -148.722 Base-Backbone interact. energy: -0.000 local terms energy: -157.246477 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.443 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: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -537.981239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.981239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.556928 (E_RNA) where: Base-Base interactions energy: -393.611 where: short stacking energy: -150.873 Base-Backbone interact. energy: 0.226 local terms energy: -145.172163 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -476.428342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.428342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.670294 (E_RNA) where: Base-Base interactions energy: -351.722 where: short stacking energy: -125.762 Base-Backbone interact. energy: -0.133 local terms energy: -126.814770 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -485.110542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.110542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.794240 (E_RNA) where: Base-Base interactions energy: -352.874 where: short stacking energy: -124.801 Base-Backbone interact. energy: -0.628 local terms energy: -132.291934 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -38.483 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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -428.282122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.282122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.859580 (E_RNA) where: Base-Base interactions energy: -315.332 where: short stacking energy: -110.021 Base-Backbone interact. energy: 1.968 local terms energy: -118.495363 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -579.529267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.529267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826582 (E_RNA) where: Base-Base interactions energy: -417.533 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.043 local terms energy: -162.251019 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -48.862 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: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -584.063591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.063591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.608837 (E_RNA) where: Base-Base interactions energy: -425.041 where: short stacking energy: -168.024 Base-Backbone interact. energy: -0.001 local terms energy: -159.566200 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -51.286 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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -566.783943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.783943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.186905 (E_RNA) where: Base-Base interactions energy: -413.629 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.217 local terms energy: -154.248261 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -564.380363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.380363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.383045 (E_RNA) where: Base-Base interactions energy: -400.233 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.243 local terms energy: -164.907097 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -563.312845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.312845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.940499 (E_RNA) where: Base-Base interactions energy: -404.463 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.001 local terms energy: -159.476850 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -546.958955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.958955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.792685 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.001 local terms energy: -147.426688 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -47.026 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: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -536.741942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.741942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.069149 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -146.337 Base-Backbone interact. energy: 1.143 local terms energy: -141.095232 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -454.961304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.961304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.522331 (E_RNA) where: Base-Base interactions energy: -339.218 where: short stacking energy: -123.626 Base-Backbone interact. energy: -0.399 local terms energy: -121.905311 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -448.142732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.142732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.744889 (E_RNA) where: Base-Base interactions energy: -340.315 where: short stacking energy: -120.266 Base-Backbone interact. energy: -0.274 local terms energy: -114.156056 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 6.602 (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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -480.714463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.714463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.944205 (E_RNA) where: Base-Base interactions energy: -349.522 where: short stacking energy: -129.939 Base-Backbone interact. energy: 0.233 local terms energy: -134.655052 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -575.929325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.929325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.477927 (E_RNA) where: Base-Base interactions energy: -418.680 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.001 local terms energy: -157.797137 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.842 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: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -577.916715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.916715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.059713 (E_RNA) where: Base-Base interactions energy: -414.199 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.013 local terms energy: -163.847973 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -50.349 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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -566.868199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.868199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.112524 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.002 local terms energy: -151.921736 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -559.945871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.945871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.252311 (E_RNA) where: Base-Base interactions energy: -407.811 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.008 local terms energy: -152.433478 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -47.756 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: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -556.218841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.218841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.699014 (E_RNA) where: Base-Base interactions energy: -398.271 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.049 local terms energy: -158.387596 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -536.150300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.150300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.053336 (E_RNA) where: Base-Base interactions energy: -388.757 where: short stacking energy: -147.521 Base-Backbone interact. energy: -0.559 local terms energy: -147.736950 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -47.291 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: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -543.469957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.469957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757824 (E_RNA) where: Base-Base interactions energy: -402.695 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.282 local terms energy: -140.781206 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -480.899331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.899331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.681078 (E_RNA) where: Base-Base interactions energy: -351.040 where: short stacking energy: -117.886 Base-Backbone interact. energy: -0.340 local terms energy: -130.301376 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -458.563469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.563469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.903922 (E_RNA) where: Base-Base interactions energy: -333.363 where: short stacking energy: -129.547 Base-Backbone interact. energy: -2.913 local terms energy: -133.537090 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.909 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -477.477681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.477681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.000171 (E_RNA) where: Base-Base interactions energy: -361.391 where: short stacking energy: -127.262 Base-Backbone interact. energy: 0.448 local terms energy: -119.057656 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -576.340409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.340409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.479702 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.168 local terms energy: -161.199116 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -49.116 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: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -578.082989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.082989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.125346 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.158 local terms energy: -154.207959 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -578.176835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.176835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.657398 (E_RNA) where: Base-Base interactions energy: -410.851 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.001 local terms energy: -167.804597 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -49.630 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: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -561.536958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.536958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.762636 (E_RNA) where: Base-Base interactions energy: -414.528 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.281 local terms energy: -146.953620 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -49.828 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: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -551.081543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.081543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.842301 (E_RNA) where: Base-Base interactions energy: -397.107 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.006 local terms energy: -154.729255 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -545.353731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.353731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.664152 (E_RNA) where: Base-Base interactions energy: -399.420 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.004 local terms energy: -149.765030 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -547.146454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.146454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.316730 (E_RNA) where: Base-Base interactions energy: -393.855 where: short stacking energy: -150.510 Base-Backbone interact. energy: -0.001 local terms energy: -153.460754 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -478.555427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.555427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.426036 (E_RNA) where: Base-Base interactions energy: -353.114 where: short stacking energy: -116.018 Base-Backbone interact. energy: -0.301 local terms energy: -127.011292 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -34.505 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: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -468.349275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.349275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.901408 (E_RNA) where: Base-Base interactions energy: -351.241 where: short stacking energy: -125.519 Base-Backbone interact. energy: -1.211 local terms energy: -118.449375 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -478.251571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.251571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.219685 (E_RNA) where: Base-Base interactions energy: -346.305 where: short stacking energy: -126.492 Base-Backbone interact. energy: -1.343 local terms energy: -133.572203 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -584.692717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.692717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.776384 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.005 local terms energy: -160.597930 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -583.311185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.311185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.412142 (E_RNA) where: Base-Base interactions energy: -416.011 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.001 local terms energy: -167.399824 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.858 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -584.590463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.590463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.748497 (E_RNA) where: Base-Base interactions energy: -416.089 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.003 local terms energy: -168.656046 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -561.291018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.291018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.795449 (E_RNA) where: Base-Base interactions energy: -413.069 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.148 local terms energy: -148.578978 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -560.401975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.401975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.147249 (E_RNA) where: Base-Base interactions energy: -406.161 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.001 local terms energy: -154.984548 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.047 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: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -550.114847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.114847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.820660 (E_RNA) where: Base-Base interactions energy: -400.517 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.729 local terms energy: -149.574322 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -543.478502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.478502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.114991 (E_RNA) where: Base-Base interactions energy: -399.184 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.200 local terms energy: -146.323970 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -490.974487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.974487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.495040 (E_RNA) where: Base-Base interactions energy: -363.500 where: short stacking energy: -133.174 Base-Backbone interact. energy: 4.219 local terms energy: -136.213692 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -469.150335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.150335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.152517 (E_RNA) where: Base-Base interactions energy: -358.485 where: short stacking energy: -132.025 Base-Backbone interact. energy: 0.977 local terms energy: -115.644738 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 4.002 (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: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -461.863339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.863339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.910395 (E_RNA) where: Base-Base interactions energy: -356.306 where: short stacking energy: -135.011 Base-Backbone interact. energy: 0.593 local terms energy: -113.287132 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -600.418650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.418650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611876 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.002 local terms energy: -169.672685 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -51.359 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: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -579.373282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.373282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.662207 (E_RNA) where: Base-Base interactions energy: -417.518 where: short stacking energy: -155.477 Base-Backbone interact. energy: 0.847 local terms energy: -162.991477 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -563.598621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.598621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.402080 (E_RNA) where: Base-Base interactions energy: -403.998 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.259 local terms energy: -160.144797 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -569.020483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.403420 (E_RNA) where: Base-Base interactions energy: -412.890 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.245 local terms energy: -156.269079 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -562.558346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.558346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.064247 (E_RNA) where: Base-Base interactions energy: -412.924 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.002 local terms energy: -150.139012 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -547.523046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.523046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.869245 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.001 local terms energy: -147.854746 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -551.856310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.856310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.601104 (E_RNA) where: Base-Base interactions energy: -402.225 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.001 local terms energy: -151.202271 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -503.773579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.773579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.017650 (E_RNA) where: Base-Base interactions energy: -377.382 where: short stacking energy: -142.450 Base-Backbone interact. energy: -0.579 local terms energy: -127.056832 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -37.154 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -464.512992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.512992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.562982 (E_RNA) where: Base-Base interactions energy: -334.683 where: short stacking energy: -121.792 Base-Backbone interact. energy: 1.243 local terms energy: -135.789992 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -469.103913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.103913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.346348 (E_RNA) where: Base-Base interactions energy: -344.804 where: short stacking energy: -129.728 Base-Backbone interact. energy: 0.605 local terms energy: -130.147122 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -592.151042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.151042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.925380 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.002 local terms energy: -172.456273 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -573.735559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.735559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.971967 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.005 local terms energy: -160.530843 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.691 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: 421 Temperature: 1.000000 Total energy: -576.400742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.400742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.701815 (E_RNA) where: Base-Base interactions energy: -418.542 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.004 local terms energy: -158.155607 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -586.766233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.766233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.240908 (E_RNA) where: Base-Base interactions energy: -417.120 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.001 local terms energy: -170.242211 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -29.070 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -556.224857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.518576 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.001 local terms energy: -142.989806 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -48.942 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -559.251125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.251125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.331342 (E_RNA) where: Base-Base interactions energy: -397.162 where: short stacking energy: -151.611 Base-Backbone interact. energy: -0.001 local terms energy: -162.168519 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -550.869492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.869492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.034029 (E_RNA) where: Base-Base interactions energy: -404.346 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.576 local terms energy: -146.111678 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -484.293292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.293292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.315296 (E_RNA) where: Base-Base interactions energy: -357.766 where: short stacking energy: -133.129 Base-Backbone interact. energy: -0.420 local terms energy: -128.129045 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -37.152 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -474.426361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.426361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.232529 (E_RNA) where: Base-Base interactions energy: -354.657 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.751 local terms energy: -126.053427 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.230 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -459.344410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.344410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.712539 (E_RNA) where: Base-Base interactions energy: -347.396 where: short stacking energy: -126.589 Base-Backbone interact. energy: 8.267 local terms energy: -124.584055 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -581.815986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.815986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.367248 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.010 local terms energy: -161.591341 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -51.997 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: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -583.302155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.302155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.366484 (E_RNA) where: Base-Base interactions energy: -416.979 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.002 local terms energy: -166.385292 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -568.093047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.093047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.528024 (E_RNA) where: Base-Base interactions energy: -409.091 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.001 local terms energy: -159.436309 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -558.984191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.984191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.876454 (E_RNA) where: Base-Base interactions energy: -401.291 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.001 local terms energy: -158.584468 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.478 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: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -570.694347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.694347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.105100 (E_RNA) where: Base-Base interactions energy: -403.310 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.000 local terms energy: -167.794727 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -540.517390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.517390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.247790 (E_RNA) where: Base-Base interactions energy: -401.450 where: short stacking energy: -151.829 Base-Backbone interact. energy: -0.001 local terms energy: -139.797279 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -552.865696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.865696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.246158 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.003 local terms energy: -152.872799 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.891 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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -483.095782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.095782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.632894 (E_RNA) where: Base-Base interactions energy: -359.688 where: short stacking energy: -134.237 Base-Backbone interact. energy: 1.920 local terms energy: -128.864261 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -480.489017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.489017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.022814 (E_RNA) where: Base-Base interactions energy: -360.157 where: short stacking energy: -131.116 Base-Backbone interact. energy: -1.079 local terms energy: -125.190941 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -437.155554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.155554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.697735 (E_RNA) where: Base-Base interactions energy: -326.180 where: short stacking energy: -107.171 Base-Backbone interact. energy: 1.325 local terms energy: -113.843186 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -584.571838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.571838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.045376 (E_RNA) where: Base-Base interactions energy: -414.628 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.041 local terms energy: -170.376642 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -585.472920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.472920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.713498 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.001 local terms energy: -167.429430 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -579.661891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.978199 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.001 local terms energy: -164.587182 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -562.009930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.009930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.425039 (E_RNA) where: Base-Base interactions energy: -409.500 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.003 local terms energy: -153.302445 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -557.930298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.930298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348952 (E_RNA) where: Base-Base interactions energy: -412.976 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.042 local terms energy: -145.330206 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -547.728709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.728709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.508275 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.005 local terms energy: -146.121094 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.762 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: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -549.513417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.513417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.837317 (E_RNA) where: Base-Base interactions energy: -402.720 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.003 local terms energy: -147.114213 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -491.581472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.581472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.792870 (E_RNA) where: Base-Base interactions energy: -366.374 where: short stacking energy: -132.011 Base-Backbone interact. energy: -0.050 local terms energy: -126.368409 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -36.642 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: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -484.049875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.049875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.875116 (E_RNA) where: Base-Base interactions energy: -355.617 where: short stacking energy: -132.797 Base-Backbone interact. energy: -0.229 local terms energy: -129.978131 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -423.622150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.622150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.858332 (E_RNA) where: Base-Base interactions energy: -309.334 where: short stacking energy: -113.843 Base-Backbone interact. energy: 1.221 local terms energy: -120.745645 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -583.579833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.579833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721821 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.000 local terms energy: -168.232913 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -50.515 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: 424 Temperature: 0.950000 Total energy: -583.639354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.639354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.776187 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.001 local terms energy: -168.291415 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -571.744500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.744500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.342138 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.047 local terms energy: -155.112922 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -570.387859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.387859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.713383 (E_RNA) where: Base-Base interactions energy: -410.805 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.533 local terms energy: -159.375397 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.852 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: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -556.744776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.744776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.282128 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.001 local terms energy: -154.217819 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -561.721309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.721309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327496 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.001 local terms energy: -156.864828 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -544.679275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.679275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.307163 (E_RNA) where: Base-Base interactions energy: -392.598 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.002 local terms energy: -152.707530 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -503.376468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.376468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.082130 (E_RNA) where: Base-Base interactions energy: -370.386 where: short stacking energy: -143.733 Base-Backbone interact. energy: 3.317 local terms energy: -137.012898 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -466.363896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.363896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.222027 (E_RNA) where: Base-Base interactions energy: -344.093 where: short stacking energy: -127.225 Base-Backbone interact. energy: -0.899 local terms energy: -124.205322 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -446.863961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.863961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.349379 (E_RNA) where: Base-Base interactions energy: -330.743 where: short stacking energy: -118.161 Base-Backbone interact. energy: 3.364 local terms energy: -123.970526 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -587.631380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.631380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.103371 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.003 local terms energy: -160.710297 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.806 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: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -573.761106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.761106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.035003 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.005 local terms energy: -158.200953 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -569.661561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.661561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.924610 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.002 local terms energy: -149.709742 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -567.690106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.690106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.146483 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.002 local terms energy: -152.494279 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.531 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -558.269188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.269188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.627381 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -153.752 Base-Backbone interact. energy: -0.009 local terms energy: -156.190000 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -556.278724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.278724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.479062 (E_RNA) where: Base-Base interactions energy: -401.185 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.007 local terms energy: -155.287191 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -546.721062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.721062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.304131 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.003 local terms energy: -140.078866 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -494.676239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.676239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.167287 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -134.615 Base-Backbone interact. energy: -0.080 local terms energy: -124.022364 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -39.868 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: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -452.212401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.212401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.664548 (E_RNA) where: Base-Base interactions energy: -337.591 where: short stacking energy: -122.315 Base-Backbone interact. energy: -1.008 local terms energy: -118.298159 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -408.684253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.684253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.098691 (E_RNA) where: Base-Base interactions energy: -304.449 where: short stacking energy: -112.966 Base-Backbone interact. energy: 3.733 local terms energy: -112.382511 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -570.866828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.866828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.904678 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.061 local terms energy: -159.515302 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -577.872949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.872949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383327 (E_RNA) where: Base-Base interactions energy: -412.125 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.001 local terms energy: -166.256681 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -49.937 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: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -569.269732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.269732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.536443 (E_RNA) where: Base-Base interactions energy: -405.087 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.473 local terms energy: -163.976414 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -565.046719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.046719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.428074 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -153.907 Base-Backbone interact. energy: 0.910 local terms energy: -159.850609 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.934 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -552.043415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.043415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.334951 (E_RNA) where: Base-Base interactions energy: -402.465 where: short stacking energy: -151.495 Base-Backbone interact. energy: -0.239 local terms energy: -149.630279 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -546.815143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.815143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.015682 (E_RNA) where: Base-Base interactions energy: -400.380 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.003 local terms energy: -146.633384 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -549.317187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.317187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.570403 (E_RNA) where: Base-Base interactions energy: -392.637 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.280 local terms energy: -156.653896 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -50.552 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: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -471.720688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.720688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.078013 (E_RNA) where: Base-Base interactions energy: -354.971 where: short stacking energy: -131.202 Base-Backbone interact. energy: -1.131 local terms energy: -115.975924 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -473.317598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.317598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.656351 (E_RNA) where: Base-Base interactions energy: -344.739 where: short stacking energy: -124.404 Base-Backbone interact. energy: 0.272 local terms energy: -133.188817 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -430.553645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.553645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.075256 (E_RNA) where: Base-Base interactions energy: -316.565 where: short stacking energy: -112.946 Base-Backbone interact. energy: -1.674 local terms energy: -113.835963 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -2.833 tors. eta vs tors. theta energy: -31.842 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -582.679474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.679474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.809342 (E_RNA) where: Base-Base interactions energy: -421.700 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.048 local terms energy: -161.061160 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -46.996 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: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -584.484679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.484679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.693950 (E_RNA) where: Base-Base interactions energy: -428.222 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.003 local terms energy: -156.469347 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -51.851 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -575.209306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.209306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729321 (E_RNA) where: Base-Base interactions energy: -407.848 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.125 local terms energy: -167.756409 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -50.763 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: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -559.169569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.169569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.123051 (E_RNA) where: Base-Base interactions energy: -400.022 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.001 local terms energy: -160.100265 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -576.939131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.939131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.083606 (E_RNA) where: Base-Base interactions energy: -426.493 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.001 local terms energy: -151.243888 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -560.699144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.699144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.021933 (E_RNA) where: Base-Base interactions energy: -409.295 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.002 local terms energy: -151.724725 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -554.114975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.114975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.343511 (E_RNA) where: Base-Base interactions energy: -404.721 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.006 local terms energy: -149.617468 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -482.114625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.114625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.904304 (E_RNA) where: Base-Base interactions energy: -362.120 where: short stacking energy: -129.054 Base-Backbone interact. energy: 0.164 local terms energy: -121.949113 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -480.031443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.031443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.232712 (E_RNA) where: Base-Base interactions energy: -371.759 where: short stacking energy: -128.470 Base-Backbone interact. energy: 0.201 local terms energy: -110.674742 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -36.482 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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -424.296118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.296118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.153502 (E_RNA) where: Base-Base interactions energy: -325.376 where: short stacking energy: -101.490 Base-Backbone interact. energy: 1.088 local terms energy: -105.865228 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. 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: -586.103230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.103230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.179540 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.001 local terms energy: -159.757589 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -571.452279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.452279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948647 (E_RNA) where: Base-Base interactions energy: -412.216 where: short stacking energy: -162.723 Base-Backbone interact. energy: 2.918 local terms energy: -162.797519 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.496 (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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -559.199937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.199937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.324418 (E_RNA) where: Base-Base interactions energy: -411.034 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.001 local terms energy: -148.289584 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -570.641224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.641224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.793150 (E_RNA) where: Base-Base interactions energy: -412.777 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.001 local terms energy: -158.015394 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -561.827747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.827747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178158 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -159.217 Base-Backbone interact. energy: 0.480 local terms energy: -145.890207 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -563.848769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.848769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.308977 (E_RNA) where: Base-Base interactions energy: -411.655 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.456 local terms energy: -152.198263 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -49.856 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -544.138206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.138206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.862625 (E_RNA) where: Base-Base interactions energy: -410.823 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.589 local terms energy: -133.450466 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -50.198 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: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -500.757422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.757422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.379175 (E_RNA) where: Base-Base interactions energy: -365.861 where: short stacking energy: -133.469 Base-Backbone interact. energy: -1.668 local terms energy: -138.472784 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -434.766552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.766552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.426117 (E_RNA) where: Base-Base interactions energy: -331.436 where: short stacking energy: -114.068 Base-Backbone interact. energy: 5.393 local terms energy: -111.383377 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -468.511197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.511197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.506893 (E_RNA) where: Base-Base interactions energy: -347.635 where: short stacking energy: -124.480 Base-Backbone interact. energy: 0.114 local terms energy: -123.985524 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -35.891 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: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -581.324903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.324903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.126004 (E_RNA) where: Base-Base interactions energy: -417.688 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.165 local terms energy: -164.272834 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -570.077494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.077494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.297700 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -152.722 Base-Backbone interact. energy: -0.001 local terms energy: -156.707419 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -50.525 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -575.589053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.589053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.064234 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.001 local terms energy: -159.291368 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -48.667 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: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -574.370562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.370562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132769 (E_RNA) where: Base-Base interactions energy: -412.214 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.002 local terms energy: -162.916534 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -561.671233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.671233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.253758 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.231 local terms energy: -154.103832 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -550.686427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.686427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.128555 (E_RNA) where: Base-Base interactions energy: -399.021 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.004 local terms energy: -152.103785 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -44.962 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: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -547.349242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.349242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.485022 (E_RNA) where: Base-Base interactions energy: -389.182 where: short stacking energy: -141.468 Base-Backbone interact. energy: 0.267 local terms energy: -158.569399 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -489.831688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.831688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.369089 (E_RNA) where: Base-Base interactions energy: -372.583 where: short stacking energy: -137.352 Base-Backbone interact. energy: 2.334 local terms energy: -124.120607 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -429.614160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.614160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.851642 (E_RNA) where: Base-Base interactions energy: -317.207 where: short stacking energy: -103.322 Base-Backbone interact. energy: 0.008 local terms energy: -116.653006 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -480.880793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.880793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.287263 (E_RNA) where: Base-Base interactions energy: -354.480 where: short stacking energy: -126.769 Base-Backbone interact. energy: 5.942 local terms energy: -132.749388 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -579.595940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.595940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.026292 (E_RNA) where: Base-Base interactions energy: -418.589 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.001 local terms energy: -161.436595 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -579.040241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.440005 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.041 local terms energy: -156.684195 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -581.977599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.977599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.305291 (E_RNA) where: Base-Base interactions energy: -415.162 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.008 local terms energy: -167.135341 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -567.020809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.020809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.226680 (E_RNA) where: Base-Base interactions energy: -415.459 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.001 local terms energy: -151.767313 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -48.642 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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -554.190923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.190923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.439350 (E_RNA) where: Base-Base interactions energy: -410.799 where: short stacking energy: -147.581 Base-Backbone interact. energy: -1.181 local terms energy: -142.458669 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -49.751 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: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -548.687991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.687991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.943374 (E_RNA) where: Base-Base interactions energy: -405.548 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.015 local terms energy: -144.763545 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -506.233682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.233682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.761557 (E_RNA) where: Base-Base interactions energy: -368.992 where: short stacking energy: -135.115 Base-Backbone interact. energy: 1.574 local terms energy: -139.343087 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -536.776823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.776823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.976243 (E_RNA) where: Base-Base interactions energy: -401.263 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.132 local terms energy: -135.581287 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -484.595918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.595918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.111223 (E_RNA) where: Base-Base interactions energy: -351.160 where: short stacking energy: -127.461 Base-Backbone interact. energy: 1.762 local terms energy: -136.713534 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -425.065155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.065155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.452325 (E_RNA) where: Base-Base interactions energy: -325.642 where: short stacking energy: -115.601 Base-Backbone interact. energy: 2.775 local terms energy: -106.584969 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -574.422098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.422098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.700732 (E_RNA) where: Base-Base interactions energy: -407.682 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.292 local terms energy: -166.726009 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -590.105228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.105228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.919939 (E_RNA) where: Base-Base interactions energy: -418.297 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.000 local terms energy: -172.622810 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -49.441 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: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -579.069845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.069845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.384550 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.000 local terms energy: -156.487880 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -49.546 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: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -567.311801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.311801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.528342 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.041 local terms energy: -155.468552 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -49.852 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: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -562.321995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.321995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.393105 (E_RNA) where: Base-Base interactions energy: -407.155 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.001 local terms energy: -155.237098 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -49.615 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: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -504.854977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.854977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.270736 (E_RNA) where: Base-Base interactions energy: -371.780 where: short stacking energy: -133.024 Base-Backbone interact. energy: 2.137 local terms energy: -140.628257 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. 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: -546.008869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.008869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344158 (E_RNA) where: Base-Base interactions energy: -404.985 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.002 local terms energy: -145.278403 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.922 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -541.673330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.673330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.804041 (E_RNA) where: Base-Base interactions energy: -400.224 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.318 local terms energy: -141.261988 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -488.206857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.206857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.540103 (E_RNA) where: Base-Base interactions energy: -367.623 where: short stacking energy: -132.231 Base-Backbone interact. energy: 0.459 local terms energy: -125.375894 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -416.233311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.233311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.857922 (E_RNA) where: Base-Base interactions energy: -313.387 where: short stacking energy: -115.357 Base-Backbone interact. energy: 1.400 local terms energy: -110.870796 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 6.625 (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: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -588.931638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.931638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.343420 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.001 local terms energy: -159.707918 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -571.892511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.892511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.300110 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -159.302 Base-Backbone interact. energy: 0.371 local terms energy: -161.280766 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -49.308 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -564.562954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.562954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.645472 (E_RNA) where: Base-Base interactions energy: -406.873 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.001 local terms energy: -157.771480 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -48.716 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: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -567.205241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.544098 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.012 local terms energy: -165.223791 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.138 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: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -558.404488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.404488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.724265 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.001 local terms energy: -138.586309 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -513.882647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.882647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.268733 (E_RNA) where: Base-Base interactions energy: -387.595 where: short stacking energy: -136.007 Base-Backbone interact. energy: -0.163 local terms energy: -126.510180 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -545.430352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.430352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.286872 (E_RNA) where: Base-Base interactions energy: -398.132 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.732 local terms energy: -151.695758 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -533.376221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.376221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.805515 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -148.694 Base-Backbone interact. energy: -0.000 local terms energy: -135.189453 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -491.800259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.800259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.984767 (E_RNA) where: Base-Base interactions energy: -359.262 where: short stacking energy: -133.430 Base-Backbone interact. energy: 2.284 local terms energy: -142.006551 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -421.063735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.063735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.157057 (E_RNA) where: Base-Base interactions energy: -328.299 where: short stacking energy: -110.260 Base-Backbone interact. energy: 2.698 local terms energy: -97.555402 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -26.361 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: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -586.336152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.336152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.825133 (E_RNA) where: Base-Base interactions energy: -415.521 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.002 local terms energy: -171.301675 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.581 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: 433 Temperature: 0.950000 Total energy: -577.826735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.826735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.040594 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.105 local terms energy: -162.809990 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.981 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: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -577.685936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.685936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.246295 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.166 local terms energy: -164.445959 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -51.821 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: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -573.451119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.804553 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.005 local terms energy: -165.427912 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -50.339 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: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -568.352280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.352280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.613216 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -158.770 Base-Backbone interact. energy: 2.917 local terms energy: -154.068363 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.654 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: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -538.621844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.621844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.753583 (E_RNA) where: Base-Base interactions energy: -397.353 where: short stacking energy: -147.785 Base-Backbone interact. energy: 1.060 local terms energy: -142.460698 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -499.841168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.841168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.697974 (E_RNA) where: Base-Base interactions energy: -373.781 where: short stacking energy: -142.698 Base-Backbone interact. energy: 2.007 local terms energy: -129.334055 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -488.957072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.957072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.096230 (E_RNA) where: Base-Base interactions energy: -358.493 where: short stacking energy: -128.365 Base-Backbone interact. energy: -0.454 local terms energy: -136.149295 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 6.139 (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: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -520.027877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.027877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.709493 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.003 local terms energy: -129.160375 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -47.259 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: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -418.573601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.573601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.371005 (E_RNA) where: Base-Base interactions energy: -319.317 where: short stacking energy: -113.189 Base-Backbone interact. energy: 5.114 local terms energy: -112.168548 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -584.668973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.668973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.142764 (E_RNA) where: Base-Base interactions energy: -422.766 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.005 local terms energy: -162.371132 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -573.165850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.165850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.405544 (E_RNA) where: Base-Base interactions energy: -418.200 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.025 local terms energy: -155.543369 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -577.873943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.873943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.079219 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.000 local terms energy: -160.818718 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -570.698308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.158970 (E_RNA) where: Base-Base interactions energy: -410.776 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.000 local terms energy: -160.382185 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.857 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: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -545.910791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.910791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.416828 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.043 local terms energy: -151.179904 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -544.366165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.366165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.826972 (E_RNA) where: Base-Base interactions energy: -396.920 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.475 local terms energy: -147.431976 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -45.547 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: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -493.238496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.238496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.914434 (E_RNA) where: Base-Base interactions energy: -357.216 where: short stacking energy: -139.685 Base-Backbone interact. energy: 0.877 local terms energy: -138.662857 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -496.101219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.101219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.817698 (E_RNA) where: Base-Base interactions energy: -352.003 where: short stacking energy: -133.885 Base-Backbone interact. energy: -0.753 local terms energy: -144.062011 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -518.033243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.033243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.210969 (E_RNA) where: Base-Base interactions energy: -383.302 where: short stacking energy: -143.548 Base-Backbone interact. energy: 0.338 local terms energy: -135.246720 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -393.816065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.816065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.403411 (E_RNA) where: Base-Base interactions energy: -288.714 where: short stacking energy: -96.808 Base-Backbone interact. energy: -0.796 local terms energy: -106.893316 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -25.059 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: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -582.926912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.926912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.136947 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.576 local terms energy: -165.082087 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -51.670 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: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -581.496699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.496699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.043392 (E_RNA) where: Base-Base interactions energy: -415.202 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.294 local terms energy: -166.547535 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -570.645629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.645629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.960598 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.575 local terms energy: -160.029441 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -559.177361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.177361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.673484 (E_RNA) where: Base-Base interactions energy: -410.217 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.188 local terms energy: -149.268390 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -561.093477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.093477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.792790 (E_RNA) where: Base-Base interactions energy: -403.126 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.122 local terms energy: -158.544161 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.233 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: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -549.765381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.765381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.577789 (E_RNA) where: Base-Base interactions energy: -390.080 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.287 local terms energy: -160.210854 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -48.462 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: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -499.764300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.764300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.473757 (E_RNA) where: Base-Base interactions energy: -361.547 where: short stacking energy: -132.942 Base-Backbone interact. energy: -0.309 local terms energy: -141.903081 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -535.724539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.724539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.618531 (E_RNA) where: Base-Base interactions energy: -392.406 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.002 local terms energy: -144.210676 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -484.423253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.423253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.827324 (E_RNA) where: Base-Base interactions energy: -357.815 where: short stacking energy: -126.392 Base-Backbone interact. energy: 0.439 local terms energy: -130.451491 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -409.610592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.610592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.230817 (E_RNA) where: Base-Base interactions energy: -311.295 where: short stacking energy: -99.781 Base-Backbone interact. energy: 8.817 local terms energy: -111.752642 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 4.620 (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: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -584.725809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.725809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.990317 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.001 local terms energy: -160.466719 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -49.678 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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -582.589950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.589950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.872833 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.003 local terms energy: -158.547820 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -568.309034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.309034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.715194 (E_RNA) where: Base-Base interactions energy: -407.624 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.141 local terms energy: -160.950777 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -564.689993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.689993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.320938 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.157 local terms energy: -158.417514 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -565.583229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.583229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.404506 (E_RNA) where: Base-Base interactions energy: -408.745 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.001 local terms energy: -158.155849 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -556.708957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.708957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.193080 (E_RNA) where: Base-Base interactions energy: -397.464 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.269 local terms energy: -159.459559 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.618 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: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -547.220197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.220197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.570128 (E_RNA) where: Base-Base interactions energy: -399.134 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.015 local terms energy: -148.420893 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -51.947 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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -495.486350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.486350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.695359 (E_RNA) where: Base-Base interactions energy: -360.103 where: short stacking energy: -128.200 Base-Backbone interact. energy: 1.911 local terms energy: -138.502554 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -483.293848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.293848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.922908 (E_RNA) where: Base-Base interactions energy: -353.629 where: short stacking energy: -128.511 Base-Backbone interact. energy: -0.959 local terms energy: -130.335600 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -421.893628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.893628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.744292 (E_RNA) where: Base-Base interactions energy: -316.417 where: short stacking energy: -112.211 Base-Backbone interact. energy: -0.232 local terms energy: -109.096104 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -589.945570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.945570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.061740 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.000 local terms energy: -163.500158 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -50.858 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: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -568.714521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.140302 (E_RNA) where: Base-Base interactions energy: -412.745 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.046 local terms energy: -156.419688 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -569.044096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.044096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.622583 (E_RNA) where: Base-Base interactions energy: -413.468 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.001 local terms energy: -156.153647 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -48.756 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: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -566.226197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.226197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.793158 (E_RNA) where: Base-Base interactions energy: -408.635 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.002 local terms energy: -158.905737 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -553.031367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.031367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.652509 (E_RNA) where: Base-Base interactions energy: -402.660 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.002 local terms energy: -151.232816 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -558.028437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.028437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.639017 (E_RNA) where: Base-Base interactions energy: -411.931 where: short stacking energy: -156.768 Base-Backbone interact. energy: -0.002 local terms energy: -146.706147 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -541.364086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.364086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.073262 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -155.439 Base-Backbone interact. energy: 0.344 local terms energy: -148.673555 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -505.982210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.982210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.595495 (E_RNA) where: Base-Base interactions energy: -373.039 where: short stacking energy: -127.765 Base-Backbone interact. energy: -0.300 local terms energy: -133.344419 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -489.958602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.958602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.049857 (E_RNA) where: Base-Base interactions energy: -372.034 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.628 local terms energy: -118.388059 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -424.616565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.616565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.397522 (E_RNA) where: Base-Base interactions energy: -310.422 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.624 local terms energy: -118.350953 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 4.781 (S_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: 438 Temperature: 0.900000 Total energy: -579.414253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.414253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142809 (E_RNA) where: Base-Base interactions energy: -417.824 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.122 local terms energy: -162.365755 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -575.914453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.914453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.026674 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.005 local terms energy: -157.230283 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -570.241861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.241861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786612 (E_RNA) where: Base-Base interactions energy: -415.227 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.014 local terms energy: -155.545789 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -50.030 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: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -557.409869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.409869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.644455 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.003 local terms energy: -147.531693 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -558.955075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.955075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.084552 (E_RNA) where: Base-Base interactions energy: -408.890 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.001 local terms energy: -150.217313 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -541.194736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.194736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.914504 (E_RNA) where: Base-Base interactions energy: -398.600 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.001 local terms energy: -143.865912 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -495.986591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.986591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.652989 (E_RNA) where: Base-Base interactions energy: -357.234 where: short stacking energy: -126.370 Base-Backbone interact. energy: -1.160 local terms energy: -140.765533 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -534.407337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.407337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.253204 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.010 local terms energy: -147.843257 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -479.431503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.431503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.467686 (E_RNA) where: Base-Base interactions energy: -361.051 where: short stacking energy: -128.252 Base-Backbone interact. energy: -1.277 local terms energy: -118.139038 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -413.035911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.035911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.489554 (E_RNA) where: Base-Base interactions energy: -312.792 where: short stacking energy: -111.399 Base-Backbone interact. energy: -0.488 local terms energy: -105.209715 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -576.934651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.934651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.286961 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.001 local terms energy: -162.832977 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -578.232633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.232633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.803114 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.000 local terms energy: -155.507149 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -586.632734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.632734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.927007 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.001 local terms energy: -169.879469 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -52.063 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: 439 Temperature: 1.050000 Total energy: -557.486725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.486725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.878671 (E_RNA) where: Base-Base interactions energy: -405.254 where: short stacking energy: -156.842 Base-Backbone interact. energy: 1.150 local terms energy: -154.308123 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -558.558697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.558697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884172 (E_RNA) where: Base-Base interactions energy: -410.217 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.036 local terms energy: -148.630992 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -540.450612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.450612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.291687 (E_RNA) where: Base-Base interactions energy: -390.725 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.590 local terms energy: -151.911800 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -502.581455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.581455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.239724 (E_RNA) where: Base-Base interactions energy: -373.258 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.390 local terms energy: -132.591459 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -535.412236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.412236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.047270 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.290 local terms energy: -146.701627 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -491.719819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.719819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.829805 (E_RNA) where: Base-Base interactions energy: -355.551 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.872 local terms energy: -139.407378 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -419.477039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.477039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.282223 (E_RNA) where: Base-Base interactions energy: -308.517 where: short stacking energy: -110.688 Base-Backbone interact. energy: 5.457 local terms energy: -121.221378 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -585.038973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.038973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.442962 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.002 local terms energy: -165.783574 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -576.239903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.239903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483924 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.001 local terms energy: -155.218171 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -51.614 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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -571.002712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.002712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.423183 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.001 local terms energy: -158.604449 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -560.463836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.463836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.747079 (E_RNA) where: Base-Base interactions energy: -408.533 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.001 local terms energy: -153.538341 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -550.641291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.641291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.547965 (E_RNA) where: Base-Base interactions energy: -398.778 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.067 local terms energy: -152.702430 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -549.539693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.539693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.827164 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -158.248 Base-Backbone interact. energy: 0.530 local terms energy: -148.278082 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -542.754315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.754315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.030260 (E_RNA) where: Base-Base interactions energy: -408.581 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.008 local terms energy: -134.441435 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -482.484235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.484235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.251545 (E_RNA) where: Base-Base interactions energy: -362.646 where: short stacking energy: -131.047 Base-Backbone interact. energy: -0.641 local terms energy: -119.964449 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -38.006 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: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -476.556784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.556784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.700419 (E_RNA) where: Base-Base interactions energy: -351.589 where: short stacking energy: -128.966 Base-Backbone interact. energy: 1.889 local terms energy: -133.000011 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -407.450947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.450947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.224047 (E_RNA) where: Base-Base interactions energy: -301.023 where: short stacking energy: -106.253 Base-Backbone interact. energy: -0.271 local terms energy: -112.929872 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -589.710630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.710630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.764976 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.001 local terms energy: -168.246184 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -576.436902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.436902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.715936 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.240 local terms energy: -162.266491 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -52.457 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -574.358046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.358046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.553566 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.003 local terms energy: -155.944736 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -49.119 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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -561.862809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.862809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.003173 (E_RNA) where: Base-Base interactions energy: -404.819 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.004 local terms energy: -157.179349 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -550.828064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.828064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.971574 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.157 local terms energy: -154.858080 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -557.559966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.559966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.297722 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.002 local terms energy: -149.269338 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -46.607 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: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -539.235435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.235435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.926559 (E_RNA) where: Base-Base interactions energy: -398.605 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.075 local terms energy: -141.336149 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.691 (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: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -473.821078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.821078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.475239 (E_RNA) where: Base-Base interactions energy: -351.531 where: short stacking energy: -132.417 Base-Backbone interact. energy: -0.240 local terms energy: -127.703926 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 5.654 (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: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -466.231561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.231561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.282260 (E_RNA) where: Base-Base interactions energy: -335.592 where: short stacking energy: -121.301 Base-Backbone interact. energy: 0.377 local terms energy: -139.187230 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -399.992888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.992888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.279796 (E_RNA) where: Base-Base interactions energy: -290.962 where: short stacking energy: -100.698 Base-Backbone interact. energy: 5.815 local terms energy: -118.133271 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -586.614357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.614357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.751547 (E_RNA) where: Base-Base interactions energy: -426.839 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.006 local terms energy: -159.906375 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -575.231533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.522000 (E_RNA) where: Base-Base interactions energy: -421.160 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.002 local terms energy: -154.503191 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -567.265208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.265208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.526140 (E_RNA) where: Base-Base interactions energy: -402.740 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.044 local terms energy: -167.084158 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -573.217675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.217675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527606 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.239 local terms energy: -154.687236 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -547.339045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.339045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.901640 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.029 local terms energy: -143.331748 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -50.865 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: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -562.370164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.370164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.709083 (E_RNA) where: Base-Base interactions energy: -410.117 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.002 local terms energy: -152.702679 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.339 (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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -549.969838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.969838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.320215 (E_RNA) where: Base-Base interactions energy: -402.814 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.189 local terms energy: -147.317390 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -472.781087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.781087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.723423 (E_RNA) where: Base-Base interactions energy: -349.937 where: short stacking energy: -128.623 Base-Backbone interact. energy: 0.815 local terms energy: -125.601573 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -32.603 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: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -476.719713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.719713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.517080 (E_RNA) where: Base-Base interactions energy: -348.702 where: short stacking energy: -129.855 Base-Backbone interact. energy: 0.964 local terms energy: -130.779804 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -395.455731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.455731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.827003 (E_RNA) where: Base-Base interactions energy: -294.603 where: short stacking energy: -101.697 Base-Backbone interact. energy: -0.180 local terms energy: -111.044582 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 10.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -588.005383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.005383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.328897 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.002 local terms energy: -169.552415 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -51.719 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: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -579.657491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.657491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.012251 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.041 local terms energy: -165.288991 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -569.724559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.724559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.948044 (E_RNA) where: Base-Base interactions energy: -411.359 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.004 local terms energy: -158.791428 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -562.990774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.990774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.375224 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.006 local terms energy: -155.716956 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -549.635134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.635134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.178722 (E_RNA) where: Base-Base interactions energy: -397.251 where: short stacking energy: -153.334 Base-Backbone interact. energy: -0.003 local terms energy: -152.925364 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -44.707 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: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -546.877887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.877887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.247729 (E_RNA) where: Base-Base interactions energy: -392.918 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.285 local terms energy: -154.044255 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -545.668628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.668628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.467234 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.001 local terms energy: -150.126945 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -492.347036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.347036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.826569 (E_RNA) where: Base-Base interactions energy: -376.514 where: short stacking energy: -141.198 Base-Backbone interact. energy: 2.750 local terms energy: -119.487748 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -478.478121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.478121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.628056 (E_RNA) where: Base-Base interactions energy: -348.327 where: short stacking energy: -127.230 Base-Backbone interact. energy: -0.516 local terms energy: -132.784589 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -382.784162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.784162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.911285 (E_RNA) where: Base-Base interactions energy: -287.506 where: short stacking energy: -100.677 Base-Backbone interact. energy: 4.263 local terms energy: -113.668746 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 14.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -581.165856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.165856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428390 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.000 local terms energy: -164.519231 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -49.512 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: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -581.151740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.151740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.573387 (E_RNA) where: Base-Base interactions energy: -416.682 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.579 local terms energy: -164.311997 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.307 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -571.680744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.680744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.322312 (E_RNA) where: Base-Base interactions energy: -405.849 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.239 local terms energy: -166.234993 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -560.812106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.812106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.100798 (E_RNA) where: Base-Base interactions energy: -406.845 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.001 local terms energy: -154.254384 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -48.163 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: 444 Temperature: 1.100000 Total energy: -559.704506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.704506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.197104 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.000 local terms energy: -159.587384 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -543.846873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.846873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.344488 (E_RNA) where: Base-Base interactions energy: -393.345 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.004 local terms energy: -150.996017 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -538.469485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.469485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.979006 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.043 local terms energy: -134.201721 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -495.854620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.854620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.910655 (E_RNA) where: Base-Base interactions energy: -368.943 where: short stacking energy: -140.408 Base-Backbone interact. energy: -1.156 local terms energy: -126.810853 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -41.247 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: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -486.038819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.038819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.824499 (E_RNA) where: Base-Base interactions energy: -357.852 where: short stacking energy: -138.704 Base-Backbone interact. energy: -1.167 local terms energy: -129.805836 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -367.889330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.889330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.999518 (E_RNA) where: Base-Base interactions energy: -274.577 where: short stacking energy: -91.354 Base-Backbone interact. energy: 4.190 local terms energy: -112.612698 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 15.110 (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: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -586.817949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.817949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.139295 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.006 local terms energy: -169.981028 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -51.154 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: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -575.348723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.348723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.828608 (E_RNA) where: Base-Base interactions energy: -418.540 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.015 local terms energy: -157.274455 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -574.848745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.848745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.125318 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.001 local terms energy: -156.804278 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -568.119784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.119784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.484753 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.727 local terms energy: -155.038858 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -554.104475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.104475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.553891 (E_RNA) where: Base-Base interactions energy: -407.764 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.000 local terms energy: -146.789703 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -48.695 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -535.965396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.965396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.721631 (E_RNA) where: Base-Base interactions energy: -391.642 where: short stacking energy: -149.254 Base-Backbone interact. energy: -0.044 local terms energy: -145.035524 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -538.716515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.716515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.937950 (E_RNA) where: Base-Base interactions energy: -393.252 where: short stacking energy: -149.637 Base-Backbone interact. energy: -0.001 local terms energy: -148.690836 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -492.081580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.081580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.679295 (E_RNA) where: Base-Base interactions energy: -367.732 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.729 local terms energy: -129.385914 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -481.498246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.498246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.730591 (E_RNA) where: Base-Base interactions energy: -363.773 where: short stacking energy: -131.436 Base-Backbone interact. energy: 1.874 local terms energy: -119.832164 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -371.587164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.587164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.694475 (E_RNA) where: Base-Base interactions energy: -274.592 where: short stacking energy: -101.694 Base-Backbone interact. energy: 0.368 local terms energy: -110.470449 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 13.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -596.021759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.021759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.367116 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.001 local terms energy: -168.564126 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -53.229 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: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -577.581020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.581020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.076256 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.056 local terms energy: -163.580971 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.233 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: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -564.201461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.201461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.580113 (E_RNA) where: Base-Base interactions energy: -414.004 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.157 local terms energy: -150.473666 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.379 (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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -560.488290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.488290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046344 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.005 local terms energy: -155.200446 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -534.493349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.493349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.633853 (E_RNA) where: Base-Base interactions energy: -396.186 where: short stacking energy: -147.582 Base-Backbone interact. energy: -0.041 local terms energy: -139.406991 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -45.306 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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -559.844572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.844572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.575965 (E_RNA) where: Base-Base interactions energy: -394.580 where: short stacking energy: -149.816 Base-Backbone interact. energy: -0.000 local terms energy: -165.995263 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -48.917 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: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -536.288268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.288268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.663018 (E_RNA) where: Base-Base interactions energy: -394.897 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.006 local terms energy: -141.847150 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -488.929449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.929449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.342570 (E_RNA) where: Base-Base interactions energy: -365.871 where: short stacking energy: -134.390 Base-Backbone interact. energy: -0.848 local terms energy: -127.631456 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -488.130322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.130322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.804370 (E_RNA) where: Base-Base interactions energy: -368.961 where: short stacking energy: -134.818 Base-Backbone interact. energy: -1.178 local terms energy: -118.665598 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -36.433 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: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -398.508883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.508883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.656193 (E_RNA) where: Base-Base interactions energy: -298.332 where: short stacking energy: -109.401 Base-Backbone interact. energy: -0.544 local terms energy: -106.780961 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -588.032507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.032507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.206908 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.001 local terms energy: -161.978841 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -572.868600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.868600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.186305 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.001 local terms energy: -160.753193 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.252 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: 447 Temperature: 1.000000 Total energy: -574.558528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.558528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.735500 (E_RNA) where: Base-Base interactions energy: -416.450 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.003 local terms energy: -158.282086 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.893 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: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -563.426439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.657541 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.004 local terms energy: -152.759996 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -47.276 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: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -557.967529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.967529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493987 (E_RNA) where: Base-Base interactions energy: -416.488 where: short stacking energy: -154.541 Base-Backbone interact. energy: 0.657 local terms energy: -142.662784 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -48.150 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: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -559.422276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.422276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.062062 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.001 local terms energy: -145.873367 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -550.210934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.210934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.889100 (E_RNA) where: Base-Base interactions energy: -411.078 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.001 local terms energy: -141.576827 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -509.225924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.225924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.752294 (E_RNA) where: Base-Base interactions energy: -381.697 where: short stacking energy: -137.418 Base-Backbone interact. energy: -1.513 local terms energy: -126.542929 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -38.530 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: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -479.723582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.723582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.179314 (E_RNA) where: Base-Base interactions energy: -366.082 where: short stacking energy: -131.775 Base-Backbone interact. energy: 1.921 local terms energy: -116.326793 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -388.279438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.279438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.372489 (E_RNA) where: Base-Base interactions energy: -293.918 where: short stacking energy: -96.581 Base-Backbone interact. energy: 0.521 local terms energy: -103.975444 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 9.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -585.642655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.642655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.168491 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.608 local terms energy: -159.199302 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -49.400 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: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -575.048081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.048081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233906 (E_RNA) where: Base-Base interactions energy: -417.732 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.001 local terms energy: -158.129207 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -571.092562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.092562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.394992 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -156.465 Base-Backbone interact. energy: 0.261 local terms energy: -155.542861 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -574.778953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.778953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.074104 (E_RNA) where: Base-Base interactions energy: -415.120 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.000 local terms energy: -159.954062 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -50.893 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: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -558.411897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.411897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.979944 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.002 local terms energy: -156.786034 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -545.482961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.482961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.017853 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.002 local terms energy: -148.656813 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -540.290907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.290907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.756091 (E_RNA) where: Base-Base interactions energy: -392.234 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.001 local terms energy: -148.521181 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -49.580 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: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -494.501416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.501416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.767883 (E_RNA) where: Base-Base interactions energy: -372.693 where: short stacking energy: -139.527 Base-Backbone interact. energy: -0.568 local terms energy: -125.507698 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -38.663 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: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -491.206026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.206026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.958218 (E_RNA) where: Base-Base interactions energy: -357.687 where: short stacking energy: -131.190 Base-Backbone interact. energy: 0.025 local terms energy: -135.295771 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -377.192710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.192710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.497121 (E_RNA) where: Base-Base interactions energy: -283.876 where: short stacking energy: -101.092 Base-Backbone interact. energy: -0.115 local terms energy: -106.505721 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 13.304 (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: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -586.090462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235318 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.001 local terms energy: -167.126074 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -50.169 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: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -574.379314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.379314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.510559 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.000 local terms energy: -160.170347 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -564.309015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.309015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.692797 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.606 local terms energy: -153.807936 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -565.426355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.426355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.845609 (E_RNA) where: Base-Base interactions energy: -407.353 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.014 local terms energy: -158.478210 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.224 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: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -551.804940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.804940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.334455 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.007 local terms energy: -149.092742 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -51.839 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: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -542.847876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.866980 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.123 local terms energy: -140.287450 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -539.810963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.810963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.640322 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -147.489 Base-Backbone interact. energy: -0.006 local terms energy: -151.771402 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -492.680784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.680784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.354083 (E_RNA) where: Base-Base interactions energy: -356.771 where: short stacking energy: -132.505 Base-Backbone interact. energy: -1.913 local terms energy: -138.670242 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -470.988704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.988704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.285765 (E_RNA) where: Base-Base interactions energy: -348.357 where: short stacking energy: -130.019 Base-Backbone interact. energy: -1.194 local terms energy: -124.734782 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 3.297 (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: 449 Temperature: 1.350000 Total energy: -371.530959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.530959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.271499 (E_RNA) where: Base-Base interactions energy: -271.427 where: short stacking energy: -95.131 Base-Backbone interact. energy: 0.752 local terms energy: -108.596702 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -588.084722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.084722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.653083 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.238 local terms energy: -162.025687 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.492 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: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -590.153933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.153933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.288175 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.001 local terms energy: -160.164991 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -51.725 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: 450 Temperature: 1.000000 Total energy: -580.506786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.506786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.686571 (E_RNA) where: Base-Base interactions energy: -415.435 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.001 local terms energy: -165.250697 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -49.353 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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -570.246092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.246092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.501861 (E_RNA) where: Base-Base interactions energy: -419.726 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.001 local terms energy: -150.774984 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -557.027934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.027934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.264354 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -159.874 Base-Backbone interact. energy: 0.083 local terms energy: -143.757146 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -49.207 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: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -552.967254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.967254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.532593 (E_RNA) where: Base-Base interactions energy: -401.622 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.001 local terms energy: -151.909732 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -493.157403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.157403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.807457 (E_RNA) where: Base-Base interactions energy: -362.933 where: short stacking energy: -129.772 Base-Backbone interact. energy: 1.638 local terms energy: -137.125853 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -551.240840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.240840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.829657 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.050 local terms energy: -149.374388 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -406.367697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.367697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.834047 (E_RNA) where: Base-Base interactions energy: -301.540 where: short stacking energy: -114.972 Base-Backbone interact. energy: -0.096 local terms energy: -111.198727 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -455.888301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.888301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.115603 (E_RNA) where: Base-Base interactions energy: -346.201 where: short stacking energy: -123.316 Base-Backbone interact. energy: -1.294 local terms energy: -116.620817 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -41.178 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: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -577.497029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.497029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634057 (E_RNA) where: Base-Base interactions energy: -417.836 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.004 local terms energy: -159.794395 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -589.509403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.509403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.813984 (E_RNA) where: Base-Base interactions energy: -418.832 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.000 local terms energy: -170.981238 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -49.443 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: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -571.164836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.164836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.764078 (E_RNA) where: Base-Base interactions energy: -421.102 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.001 local terms energy: -151.424903 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -570.286776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.286776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.564998 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.757 local terms energy: -153.557843 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -50.534 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: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -552.369898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.369898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.736699 (E_RNA) where: Base-Base interactions energy: -408.619 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.008 local terms energy: -145.109509 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -552.167785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.167785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.275866 (E_RNA) where: Base-Base interactions energy: -415.174 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.004 local terms energy: -137.098519 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -501.921286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.921286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.388253 (E_RNA) where: Base-Base interactions energy: -359.163 where: short stacking energy: -130.810 Base-Backbone interact. energy: -1.056 local terms energy: -143.850175 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -533.967536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.967536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.377997 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.000 local terms energy: -142.363584 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.410 (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: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -395.670957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.670957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.605771 (E_RNA) where: Base-Base interactions energy: -292.829 where: short stacking energy: -101.323 Base-Backbone interact. energy: -0.452 local terms energy: -112.324953 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 9.935 (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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -463.230337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.230337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.063102 (E_RNA) where: Base-Base interactions energy: -344.015 where: short stacking energy: -127.804 Base-Backbone interact. energy: -0.379 local terms energy: -121.669374 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -587.252764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.252764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.533773 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.488 local terms energy: -167.797554 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -571.727165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.727165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.899809 (E_RNA) where: Base-Base interactions energy: -412.862 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.000 local terms energy: -159.066903 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -574.730710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.730710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.421634 (E_RNA) where: Base-Base interactions energy: -422.558 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.082 local terms energy: -152.837847 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -558.724014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.724014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907947 (E_RNA) where: Base-Base interactions energy: -401.004 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.003 local terms energy: -158.305013 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -547.580544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.580544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.882596 (E_RNA) where: Base-Base interactions energy: -401.670 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.290 local terms energy: -145.922553 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -563.066181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.066181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.279004 (E_RNA) where: Base-Base interactions energy: -404.757 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.062 local terms energy: -158.459350 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -49.155 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: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -489.607479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.607479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.593729 (E_RNA) where: Base-Base interactions energy: -354.580 where: short stacking energy: -120.450 Base-Backbone interact. energy: -1.009 local terms energy: -138.696639 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -542.556741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.556741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.923717 (E_RNA) where: Base-Base interactions energy: -399.774 where: short stacking energy: -152.443 Base-Backbone interact. energy: -0.156 local terms energy: -142.993695 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -50.175 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: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -475.539756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.539756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.232448 (E_RNA) where: Base-Base interactions energy: -347.751 where: short stacking energy: -122.360 Base-Backbone interact. energy: 2.338 local terms energy: -130.819320 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -351.347094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.347094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.760977 (E_RNA) where: Base-Base interactions energy: -252.214 where: short stacking energy: -88.634 Base-Backbone interact. energy: -0.272 local terms energy: -103.274644 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -586.465246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.465246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705948 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -161.355 Base-Backbone interact. energy: 0.299 local terms energy: -168.287320 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -579.502767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.502767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.502945 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.123 local terms energy: -163.738022 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -561.714323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.714323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.025325 (E_RNA) where: Base-Base interactions energy: -405.780 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.010 local terms energy: -156.235734 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -48.514 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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -558.182690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.182690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.487906 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -158.487 Base-Backbone interact. energy: -0.290 local terms energy: -149.395336 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -570.191177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.191177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.718316 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.122 local terms energy: -156.313474 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -548.574884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.574884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.597075 (E_RNA) where: Base-Base interactions energy: -406.147 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.046 local terms energy: -143.403832 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -49.353 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: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -493.950250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.950250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.107898 (E_RNA) where: Base-Base interactions energy: -369.943 where: short stacking energy: -133.736 Base-Backbone interact. energy: 1.858 local terms energy: -131.162262 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -547.436582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.436582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.645348 (E_RNA) where: Base-Base interactions energy: -411.296 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.001 local terms energy: -136.348868 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -486.103085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.103085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.856831 (E_RNA) where: Base-Base interactions energy: -349.232 where: short stacking energy: -129.878 Base-Backbone interact. energy: 1.893 local terms energy: -143.517564 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 4.754 (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: 453 Temperature: 1.350000 Total energy: -398.064778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.064778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.504320 (E_RNA) where: Base-Base interactions energy: -291.961 where: short stacking energy: -106.431 Base-Backbone interact. energy: -0.406 local terms energy: -110.137231 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -26.046 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: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -587.637845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.637845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.954869 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.005 local terms energy: -164.592850 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.724 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: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -574.401942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.401942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.885812 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.001 local terms energy: -157.099878 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -51.687 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: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -576.442635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.442635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.859805 (E_RNA) where: Base-Base interactions energy: -413.556 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.002 local terms energy: -163.325045 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -560.500646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.500646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.727737 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.001 local terms energy: -145.043996 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -47.882 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: 454 Temperature: 1.100000 Total energy: -557.186995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.186995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.662236 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.006 local terms energy: -145.278342 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -48.837 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: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -550.184289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.184289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.445824 (E_RNA) where: Base-Base interactions energy: -408.079 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.002 local terms energy: -142.364532 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -538.072092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.072092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.321860 (E_RNA) where: Base-Base interactions energy: -397.643 where: short stacking energy: -149.950 Base-Backbone interact. energy: -0.245 local terms energy: -140.433561 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -480.417606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.417606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.009531 (E_RNA) where: Base-Base interactions energy: -358.245 where: short stacking energy: -123.014 Base-Backbone interact. energy: 0.385 local terms energy: -128.370492 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -485.184684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.184684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.993841 (E_RNA) where: Base-Base interactions energy: -364.298 where: short stacking energy: -132.473 Base-Backbone interact. energy: -0.440 local terms energy: -124.255809 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -35.065 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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -379.370819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.370819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.351472 (E_RNA) where: Base-Base interactions energy: -271.812 where: short stacking energy: -89.908 Base-Backbone interact. energy: -0.344 local terms energy: -115.195242 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 7.981 (S_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: 455 Temperature: 0.900000 Total energy: -590.860179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.860179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.994250 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.575 local terms energy: -172.125265 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -584.622671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.622671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.745547 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.002 local terms energy: -158.066644 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -52.516 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: 455 Temperature: 1.000000 Total energy: -565.570662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.570662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.700509 (E_RNA) where: Base-Base interactions energy: -410.525 where: short stacking energy: -154.754 Base-Backbone interact. energy: -0.127 local terms energy: -155.047828 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.994 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: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -559.905553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.432333 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.009 local terms energy: -150.201737 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -557.356210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.356210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.109135 (E_RNA) where: Base-Base interactions energy: -399.677 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.008 local terms energy: -158.424414 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -559.513594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.513594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.618633 (E_RNA) where: Base-Base interactions energy: -408.945 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.010 local terms energy: -150.663644 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -552.627842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.627842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.474364 (E_RNA) where: Base-Base interactions energy: -405.217 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.043 local terms energy: -148.214111 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -506.806335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.806335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.157111 (E_RNA) where: Base-Base interactions energy: -382.307 where: short stacking energy: -145.172 Base-Backbone interact. energy: 1.075 local terms energy: -126.925388 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -464.243980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.243980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.434797 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -124.211 Base-Backbone interact. energy: 2.121 local terms energy: -123.004007 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -413.271412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.271412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.746368 (E_RNA) where: Base-Base interactions energy: -313.642 where: short stacking energy: -100.602 Base-Backbone interact. energy: 2.464 local terms energy: -106.568765 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -26.036 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: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -588.267607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.267607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.539238 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.002 local terms energy: -162.143443 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -578.706216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.706216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851032 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.003 local terms energy: -167.660413 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -50.201 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: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -565.577559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.577559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.858350 (E_RNA) where: Base-Base interactions energy: -409.523 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.002 local terms energy: -156.333318 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -580.187109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.187109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.409694 (E_RNA) where: Base-Base interactions energy: -428.704 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.361 local terms energy: -151.345072 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -48.564 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: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -551.872781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.872781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.427103 (E_RNA) where: Base-Base interactions energy: -394.108 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.000 local terms energy: -158.318940 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -50.553 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: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -564.585898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.585898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.517387 (E_RNA) where: Base-Base interactions energy: -404.477 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.019 local terms energy: -161.021122 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -48.829 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: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -550.019413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.019413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.321977 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.001 local terms energy: -144.325380 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.745 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: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -491.658135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.658135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.140335 (E_RNA) where: Base-Base interactions energy: -361.624 where: short stacking energy: -130.608 Base-Backbone interact. energy: -0.048 local terms energy: -130.467998 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -407.880254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.880254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.571003 (E_RNA) where: Base-Base interactions energy: -298.333 where: short stacking energy: -104.011 Base-Backbone interact. energy: -0.507 local terms energy: -116.731115 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 7.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -470.837228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.837228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.918602 (E_RNA) where: Base-Base interactions energy: -344.420 where: short stacking energy: -133.661 Base-Backbone interact. energy: 0.320 local terms energy: -131.272132 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -587.362955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.362955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.469956 (E_RNA) where: Base-Base interactions energy: -412.375 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.316 local terms energy: -174.778852 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -576.553536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795322 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.291 local terms energy: -160.266733 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -48.279 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: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -579.045321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.045321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.259053 (E_RNA) where: Base-Base interactions energy: -419.078 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.000 local terms energy: -160.189079 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -568.192665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.192665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.488642 (E_RNA) where: Base-Base interactions energy: -416.280 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.417 local terms energy: -151.792431 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -561.901603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.901603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.184679 (E_RNA) where: Base-Base interactions energy: -405.474 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.019 local terms energy: -156.691246 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -49.206 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: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -558.071319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.071319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.489853 (E_RNA) where: Base-Base interactions energy: -398.086 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.006 local terms energy: -160.397526 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -49.211 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: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -544.982498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.982498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.480938 (E_RNA) where: Base-Base interactions energy: -399.834 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.006 local terms energy: -145.641599 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -494.354418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.354418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.853833 (E_RNA) where: Base-Base interactions energy: -364.124 where: short stacking energy: -133.179 Base-Backbone interact. energy: -0.516 local terms energy: -132.213947 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -400.172076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.172076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.294457 (E_RNA) where: Base-Base interactions energy: -293.249 where: short stacking energy: -106.589 Base-Backbone interact. energy: 1.626 local terms energy: -112.671528 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -474.164114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.164114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.589284 (E_RNA) where: Base-Base interactions energy: -352.346 where: short stacking energy: -125.672 Base-Backbone interact. energy: -1.944 local terms energy: -121.888835 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -589.453470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.553465 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.014 local terms energy: -163.492306 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -50.503 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -583.471901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.471901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.666140 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -158.560 Base-Backbone interact. energy: 0.387 local terms energy: -162.544413 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.494 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: 458 Temperature: 1.000000 Total energy: -568.245151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.245151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.485672 (E_RNA) where: Base-Base interactions energy: -407.941 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.161 local terms energy: -160.383936 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -50.589 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: 458 Temperature: 1.050000 Total energy: -573.162598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.162598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.362872 (E_RNA) where: Base-Base interactions energy: -416.558 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.283 local terms energy: -157.014578 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -554.178101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.178101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912809 (E_RNA) where: Base-Base interactions energy: -409.572 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.486 local terms energy: -144.854075 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -553.792476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.792476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.002926 (E_RNA) where: Base-Base interactions energy: -403.477 where: short stacking energy: -143.230 Base-Backbone interact. energy: -0.044 local terms energy: -150.481527 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -542.004754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.004754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.486210 (E_RNA) where: Base-Base interactions energy: -401.203 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.003 local terms energy: -141.281020 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -45.943 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: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -489.735367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.735367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.407412 (E_RNA) where: Base-Base interactions energy: -369.343 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.486 local terms energy: -120.578144 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -468.845676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.845676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.735263 (E_RNA) where: Base-Base interactions energy: -340.900 where: short stacking energy: -127.351 Base-Backbone interact. energy: 0.953 local terms energy: -131.887065 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -391.789630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.789630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.962251 (E_RNA) where: Base-Base interactions energy: -301.788 where: short stacking energy: -107.052 Base-Backbone interact. energy: -0.870 local terms energy: -97.304443 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -590.953480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.979626 (E_RNA) where: Base-Base interactions energy: -426.628 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.003 local terms energy: -164.348916 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -578.445033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.445033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.575402 (E_RNA) where: Base-Base interactions energy: -416.852 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.290 local terms energy: -161.432898 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.347 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: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -571.400130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.400130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.530580 (E_RNA) where: Base-Base interactions energy: -421.248 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.173 local terms energy: -150.109661 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -47.725 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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -570.425573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.425573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.571166 (E_RNA) where: Base-Base interactions energy: -412.460 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.004 local terms energy: -158.106977 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -561.625957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.625957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.860471 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.003 local terms energy: -146.927603 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.774 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: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -559.900011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.900011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.240138 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.166 local terms energy: -152.842149 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -544.402663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.402663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.338690 (E_RNA) where: Base-Base interactions energy: -403.127 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.044 local terms energy: -142.167437 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -46.655 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: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -505.079508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.079508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.788671 (E_RNA) where: Base-Base interactions energy: -378.474 where: short stacking energy: -136.103 Base-Backbone interact. energy: -1.081 local terms energy: -126.233119 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -495.376769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.376769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.799057 (E_RNA) where: Base-Base interactions energy: -365.678 where: short stacking energy: -132.098 Base-Backbone interact. energy: 1.638 local terms energy: -132.220649 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.422 (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: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -406.374146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.374146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.830726 (E_RNA) where: Base-Base interactions energy: -296.880 where: short stacking energy: -101.002 Base-Backbone interact. energy: 1.238 local terms energy: -119.188992 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -581.510626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.510626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776275 (E_RNA) where: Base-Base interactions energy: -416.180 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.043 local terms energy: -165.553261 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -48.936 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: 460 Temperature: 0.950000 Total energy: -577.239197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.554449 (E_RNA) where: Base-Base interactions energy: -415.297 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.001 local terms energy: -162.256436 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.958 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: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -571.784772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.784772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.190012 (E_RNA) where: Base-Base interactions energy: -407.756 where: short stacking energy: -154.101 Base-Backbone interact. energy: -0.001 local terms energy: -164.433277 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -50.225 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: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -566.062408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.062408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.250397 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.002 local terms energy: -159.798222 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -563.700685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.700685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.018221 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.632 local terms energy: -152.931767 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -50.595 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: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -553.492280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.492280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.199572 (E_RNA) where: Base-Base interactions energy: -406.826 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.017 local terms energy: -147.356639 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -48.769 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: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -547.832671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.832671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.906181 (E_RNA) where: Base-Base interactions energy: -401.682 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.021 local terms energy: -146.203163 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -492.264639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.264639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.235841 (E_RNA) where: Base-Base interactions energy: -357.744 where: short stacking energy: -137.339 Base-Backbone interact. energy: -0.546 local terms energy: -135.945410 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -38.077 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: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -492.019217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.019217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.204654 (E_RNA) where: Base-Base interactions energy: -356.477 where: short stacking energy: -130.629 Base-Backbone interact. energy: 1.833 local terms energy: -139.561115 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -41.033 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: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -402.854642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.854642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.963212 (E_RNA) where: Base-Base interactions energy: -287.782 where: short stacking energy: -99.940 Base-Backbone interact. energy: -0.520 local terms energy: -122.661116 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -582.213590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.213590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.315166 (E_RNA) where: Base-Base interactions energy: -421.221 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.127 local terms energy: -160.966256 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.847 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: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -571.985350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.985350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.250649 (E_RNA) where: Base-Base interactions energy: -413.006 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.006 local terms energy: -159.238441 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.346 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -572.947450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.947450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.426256 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.000 local terms energy: -166.949457 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -51.502 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: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -569.541553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.541553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.007767 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.281 local terms energy: -162.895710 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -50.415 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: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -558.398342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.398342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.550314 (E_RNA) where: Base-Base interactions energy: -416.785 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.001 local terms energy: -141.764195 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -533.263981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.263981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.098748 (E_RNA) where: Base-Base interactions energy: -389.700 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.003 local terms energy: -144.396083 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -559.805885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.805885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.276521 (E_RNA) where: Base-Base interactions energy: -402.322 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.001 local terms energy: -157.954294 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -50.206 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: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -494.186148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.186148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.735918 (E_RNA) where: Base-Base interactions energy: -362.634 where: short stacking energy: -128.117 Base-Backbone interact. energy: 1.052 local terms energy: -133.901183 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -478.776780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.776780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.433871 (E_RNA) where: Base-Base interactions energy: -352.733 where: short stacking energy: -132.650 Base-Backbone interact. energy: -0.276 local terms energy: -131.425015 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -377.117160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.117160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.630016 (E_RNA) where: Base-Base interactions energy: -280.394 where: short stacking energy: -111.924 Base-Backbone interact. energy: 1.782 local terms energy: -110.018404 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 11.513 (S_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: -582.944070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.944070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.494725 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.001 local terms energy: -171.519634 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -52.068 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: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -573.307673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.307673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438194 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.123 local terms energy: -156.004447 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -570.640456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.640456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.108108 (E_RNA) where: Base-Base interactions energy: -411.401 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.046 local terms energy: -159.660978 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.535 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: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -576.890869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.890869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.397059 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.240 local terms energy: -160.384664 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.370 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: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -551.272218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.272218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.629901 (E_RNA) where: Base-Base interactions energy: -407.335 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.002 local terms energy: -144.293248 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -540.295732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.295732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.795733 (E_RNA) where: Base-Base interactions energy: -402.021 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.002 local terms energy: -138.773016 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -558.289318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.289318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.459512 (E_RNA) where: Base-Base interactions energy: -416.243 where: short stacking energy: -157.996 Base-Backbone interact. energy: -0.001 local terms energy: -142.216172 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -489.813600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.813600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.171600 (E_RNA) where: Base-Base interactions energy: -361.240 where: short stacking energy: -132.827 Base-Backbone interact. energy: 0.028 local terms energy: -132.284536 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -479.714139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.714139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.666512 (E_RNA) where: Base-Base interactions energy: -366.135 where: short stacking energy: -132.863 Base-Backbone interact. energy: 1.603 local terms energy: -116.134388 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -37.961 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: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -409.514035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.514035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.149594 (E_RNA) where: Base-Base interactions energy: -298.106 where: short stacking energy: -103.698 Base-Backbone interact. energy: -0.181 local terms energy: -115.862755 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -583.410159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.410159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.828414 (E_RNA) where: Base-Base interactions energy: -415.492 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.003 local terms energy: -168.333050 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -52.511 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: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -586.159315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.159315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.400385 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.002 local terms energy: -161.750191 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -572.723119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.723119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.887329 (E_RNA) where: Base-Base interactions energy: -413.230 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.000 local terms energy: -159.657144 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -556.047207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.458824 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.016 local terms energy: -150.285176 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -51.379 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: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -566.680625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.680625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.907951 (E_RNA) where: Base-Base interactions energy: -414.238 where: short stacking energy: -155.250 Base-Backbone interact. energy: 0.714 local terms energy: -153.384146 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -51.112 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: 463 Temperature: 1.150000 Total energy: -549.926817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.926817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.169670 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.046 local terms energy: -146.613767 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -546.060683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.060683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.295262 (E_RNA) where: Base-Base interactions energy: -399.357 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.002 local terms energy: -146.936146 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -492.279089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.279089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.206354 (E_RNA) where: Base-Base interactions energy: -357.906 where: short stacking energy: -126.447 Base-Backbone interact. energy: 1.083 local terms energy: -139.383685 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -488.987415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.987415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.365433 (E_RNA) where: Base-Base interactions energy: -366.325 where: short stacking energy: -137.317 Base-Backbone interact. energy: -0.726 local terms energy: -124.135556 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -421.420433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.420433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.593200 (E_RNA) where: Base-Base interactions energy: -314.218 where: short stacking energy: -115.725 Base-Backbone interact. energy: 1.428 local terms energy: -113.803591 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -587.532118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.532118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.449696 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.000 local terms energy: -160.304707 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -52.220 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: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -583.202334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.202334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.736083 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.000 local terms energy: -162.898420 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -565.443653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.687666 (E_RNA) where: Base-Base interactions energy: -410.716 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.007 local terms energy: -154.965086 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -559.871961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.871961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.969977 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.048 local terms energy: -149.139569 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -560.270484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.270484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.678911 (E_RNA) where: Base-Base interactions energy: -401.102 where: short stacking energy: -152.596 Base-Backbone interact. energy: 0.355 local terms energy: -160.158188 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -556.635581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.635581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.039678 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.001 local terms energy: -151.211087 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -500.048672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.048672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.533068 (E_RNA) where: Base-Base interactions energy: -373.068 where: short stacking energy: -137.558 Base-Backbone interact. energy: 4.712 local terms energy: -134.177539 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -36.624 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: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -533.545897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.545897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.279545 (E_RNA) where: Base-Base interactions energy: -389.070 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.020 local terms energy: -145.189808 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -481.521793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.521793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.094838 (E_RNA) where: Base-Base interactions energy: -353.186 where: short stacking energy: -132.370 Base-Backbone interact. energy: 1.124 local terms energy: -132.033414 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -39.668 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: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -418.964037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.964037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.368444 (E_RNA) where: Base-Base interactions energy: -314.362 where: short stacking energy: -102.414 Base-Backbone interact. energy: -0.383 local terms energy: -112.622701 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 8.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -590.662018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.238545 (E_RNA) where: Base-Base interactions energy: -418.797 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.789 local terms energy: -171.652321 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -49.059 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: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -580.673535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.673535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190719 (E_RNA) where: Base-Base interactions energy: -413.624 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.006 local terms energy: -167.561329 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -51.164 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: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -580.534067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.534067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.988928 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.003 local terms energy: -157.715257 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -568.420315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.420315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.794061 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.001 local terms energy: -149.430487 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.293 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -552.874451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.874451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.258291 (E_RNA) where: Base-Base interactions energy: -399.706 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.077 local terms energy: -153.475451 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -559.907014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.907014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.010511 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.001 local terms energy: -146.119788 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -513.076669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.076669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.900418 (E_RNA) where: Base-Base interactions energy: -386.744 where: short stacking energy: -142.603 Base-Backbone interact. energy: -0.691 local terms energy: -126.465047 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -37.422 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: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -504.058414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.058414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.009462 (E_RNA) where: Base-Base interactions energy: -380.196 where: short stacking energy: -142.876 Base-Backbone interact. energy: 3.672 local terms energy: -130.147525 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -522.979194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.979194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.701102 (E_RNA) where: Base-Base interactions energy: -384.353 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.011 local terms energy: -139.336782 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -48.422 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: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -475.370662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.370662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.413362 (E_RNA) where: Base-Base interactions energy: -358.835 where: short stacking energy: -131.170 Base-Backbone interact. energy: 0.115 local terms energy: -119.693514 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -583.957137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.075637 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.002 local terms energy: -164.138955 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.955 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: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -582.032326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.032326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.431701 (E_RNA) where: Base-Base interactions energy: -422.693 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.043 local terms energy: -159.695755 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -48.875 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: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -579.410232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.410232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.761312 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -155.571 Base-Backbone interact. energy: 2.022 local terms energy: -170.743406 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -576.215559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.215559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351525 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.239 local terms energy: -154.057776 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.402 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: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -567.415789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.415789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.749096 (E_RNA) where: Base-Base interactions energy: -411.784 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.701 local terms energy: -155.264338 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -47.122 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: 466 Temperature: 1.150000 Total energy: -564.355677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.355677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.709101 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.001 local terms energy: -157.102138 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -511.106266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.106266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.503310 (E_RNA) where: Base-Base interactions energy: -367.074 where: short stacking energy: -137.053 Base-Backbone interact. energy: 1.943 local terms energy: -147.501208 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -493.509733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.509733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.127713 (E_RNA) where: Base-Base interactions energy: -359.541 where: short stacking energy: -135.068 Base-Backbone interact. energy: -1.311 local terms energy: -134.275555 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -41.033 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: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -530.996446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.996446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.240859 (E_RNA) where: Base-Base interactions energy: -382.757 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.168 local terms energy: -148.315975 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -46.620 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: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -478.224241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.224241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.387395 (E_RNA) where: Base-Base interactions energy: -354.169 where: short stacking energy: -129.725 Base-Backbone interact. energy: 0.480 local terms energy: -127.698170 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -595.907804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.907804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.207349 (E_RNA) where: Base-Base interactions energy: -426.700 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.042 local terms energy: -169.464629 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -579.122254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.122254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453129 (E_RNA) where: Base-Base interactions energy: -405.393 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.000 local terms energy: -174.059555 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -52.034 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: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -570.716623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.716623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794522 (E_RNA) where: Base-Base interactions energy: -416.686 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.159 local terms energy: -153.950326 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -560.258205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.258205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.129571 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.614 local terms energy: -147.722272 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -49.275 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: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -555.472069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.472069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.263817 (E_RNA) where: Base-Base interactions energy: -406.356 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.076 local terms energy: -149.832389 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -524.348642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.348642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.108374 (E_RNA) where: Base-Base interactions energy: -382.168 where: short stacking energy: -139.722 Base-Backbone interact. energy: 3.214 local terms energy: -146.154490 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -41.092 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: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -542.751742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.751742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.271556 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.002 local terms energy: -137.295388 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -544.105366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.105366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.319868 (E_RNA) where: Base-Base interactions energy: -404.519 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.006 local terms energy: -139.795356 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -461.680087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.680087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.213864 (E_RNA) where: Base-Base interactions energy: -343.916 where: short stacking energy: -119.746 Base-Backbone interact. energy: 1.375 local terms energy: -120.673095 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -448.612867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.612867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.997946 (E_RNA) where: Base-Base interactions energy: -317.758 where: short stacking energy: -117.680 Base-Backbone interact. energy: -0.972 local terms energy: -132.267859 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) out arg RESULTS//1/H107-7fc4d7de_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: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -586.926014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.926014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.188200 (E_RNA) where: Base-Base interactions energy: -423.214 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.001 local terms energy: -164.703399 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -581.074788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.074788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.468363 (E_RNA) where: Base-Base interactions energy: -419.878 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.004 local terms energy: -161.587041 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.575 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: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -563.148996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.148996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.601050 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.001 local terms energy: -149.098742 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -568.154556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.154556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.391495 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.004 local terms energy: -147.246596 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -561.773716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.773716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.499924 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.418 local terms energy: -150.230067 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.386 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: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -505.953477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.953477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.954323 (E_RNA) where: Base-Base interactions energy: -356.700 where: short stacking energy: -134.580 Base-Backbone interact. energy: -3.134 local terms energy: -148.093576 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -556.452608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.452608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.968238 (E_RNA) where: Base-Base interactions energy: -405.605 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.003 local terms energy: -151.359941 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -531.273080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.273080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.713901 (E_RNA) where: Base-Base interactions energy: -392.205 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.335 local terms energy: -139.173855 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -469.537673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.537673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.019285 (E_RNA) where: Base-Base interactions energy: -350.008 where: short stacking energy: -123.629 Base-Backbone interact. energy: 0.256 local terms energy: -121.267235 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -460.901781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.901781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.610991 (E_RNA) where: Base-Base interactions energy: -345.340 where: short stacking energy: -122.584 Base-Backbone interact. energy: -0.427 local terms energy: -117.843738 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)